tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate

C27H35NO5 — CID 75365719

IUPACtert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO5/c1-17(2)14-23(24(29)15-25(30)33-27(3,4)5)28-26(31)32-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-24,29H,14-16H2,1-5H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyWMZMNOVVHXESPL-BJKOFHAPSA-N
MW453.58 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate

tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate (PubChem CID 75365719) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
PubChem CID75365719
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nametert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO5/c1-17(2)14-23(24(29)15-25(30)33-27(3,4)5)28-26(31)32-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-24,29H,14-16H2,1-5H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyWMZMNOVVHXESPL-BJKOFHAPSA-N
XLogP5.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate with MolForge

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Related Compounds

(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
CID 67598558
methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70407677
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
5-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-propan-2-ylhexanoic acid
CID 69179119
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11733336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate?
The IUPAC name of tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate (CID 75365719) is tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate?
The InChIKey is WMZMNOVVHXESPL-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H35NO5/c1-17(2)14-23(24(29)15-25(30)33-27(3,4)5)28-26(31)32-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-24,29H,14-16H2,1-5H3,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate?
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate has a molecular weight of 453.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 75365719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).