tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate

C69H98ClN3O12 — CID 159173056

IUPACtert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](N)C(C)C.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H49NO6.C19H38N2O4.C15H11ClO2/c1-10-23(4)33(30(40-9)20-32(38)42-35(5,6)7)36(8)34(39)28(22(2)3)19-31(37)41-21-29-26-17-13-11-15-24(26)25-16-12-14-18-27(25)29;1-10-13(4)17(21(8)18(23)16(20)12(2)3)14(24-9)11-15(22)25-19(5,6)7;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h11-18,22-23,28-30,33H,10,19-21H2,1-9H3;12-14,16-17H,10-11,20H2,1-9H3;1-8,14H,9H2/t23-,28-,30+,33-;13-,14+,16-,17-;/m00./s1
InChIKeyKLXXIGXBHHMZGQ-LFGZTFIBSA-N
MW1197.00 g/mol
LogP13.39
Rot. Bonds24

About tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate

tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate (PubChem CID 159173056) has the molecular formula C69H98ClN3O12 and a molecular weight of 1197.00 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate
PubChem CID159173056
Molecular FormulaC69H98ClN3O12
Molecular Weight1197.00 g/mol
Exact Mass1195.68
IUPAC Nametert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](N)C(C)C.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H49NO6.C19H38N2O4.C15H11ClO2/c1-10-23(4)33(30(40-9)20-32(38)42-35(5,6)7)36(8)34(39)28(22(2)3)19-31(37)41-21-29-26-17-13-11-15-24(26)25-16-12-14-18-27(25)29;1-10-13(4)17(21(8)18(23)16(20)12(2)3)14(24-9)11-15(22)25-19(5,6)7;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h11-18,22-23,28-30,33H,10,19-21H2,1-9H3;12-14,16-17H,10-11,20H2,1-9H3;1-8,14H,9H2/t23-,28-,30+,33-;13-,14+,16-,17-;/m00./s1
InChIKeyKLXXIGXBHHMZGQ-LFGZTFIBSA-N
XLogP13.39
TPSA190.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.00
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
CID 159867098
tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 131731846
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
(2S)-2-amino-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;9H-fluoren-9-ylmethyl (3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide;2,2,2-trifluoroacetic acid
CID 169431143
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate?
The IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate (CID 159173056) is tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate?
The canonical SMILES for tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](N)C(C)C.O=C(Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate?
The InChIKey is KLXXIGXBHHMZGQ-LFGZTFIBSA-N. The full InChI is InChI=1S/C35H49NO6.C19H38N2O4.C15H11ClO2/c1-10-23(4)33(30(40-9)20-32(38)42-35(5,6)7)36(8)34(39)28(22(2)3)19-31(37)41-21-29-26-17-13-11-15-24(26)25-16-12-14-18-27(25)29;1-10-13(4)17(21(8)18(23)16(20)12(2)3)14(24-9)11-15(22)25-19(5,6)7;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h11-18,22-23,28-30,33H,10,19-21H2,1-9H3;12-14,16-17H,10-11,20H2,1-9H3;1-8,14H,9H2/t23-,28-,30+,33-;13-,14+,16-,17-;/m00./s1.
What are the key properties of tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate?
tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate has a molecular weight of 1197.00 g/mol, XLogP of 13.39, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate is sourced from PubChem (CID 159173056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).