tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C37H45N3O13 — CID 101008024

IUPACtert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N3O13/c1-19(41)38-31-33(51-22(4)44)32(50-21(3)43)29(18-48-20(2)42)52-34(31)40-30(45)16-28(35(46)53-37(5,6)7)39-36(47)49-17-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,27-29,31-34H,16-18H2,1-7H3,(H,38,41)(H,39,47)(H,40,45)/t28-,29-,31-,32-,33-,34-/m1/s1
InChIKeyLCBFPOZEMMSKAF-RGUFCMPPSA-N
MW739.78 g/mol
LogP2.40
Rot. Bonds12

About tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 101008024) has the molecular formula C37H45N3O13 and a molecular weight of 739.78 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID101008024
Molecular FormulaC37H45N3O13
Molecular Weight739.78 g/mol
Exact Mass739.30
IUPAC Nametert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N3O13/c1-19(41)38-31-33(51-22(4)44)32(50-21(3)43)29(18-48-20(2)42)52-34(31)40-30(45)16-28(35(46)53-37(5,6)7)39-36(47)49-17-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,27-29,31-34H,16-18H2,1-7H3,(H,38,41)(H,39,47)(H,40,45)/t28-,29-,31-,32-,33-,34-/m1/s1
InChIKeyLCBFPOZEMMSKAF-RGUFCMPPSA-N
XLogP2.40
TPSA210.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]pentanoate
CID 11050960
[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
CID 124841664
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl acetate
CID 24741128
prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11989811
4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 132513988
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
2-methoxyethyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 102092242
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
CID 102416471
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 132541180
benzyl (2S)-4-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(benzenesulfonamido)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 134929909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 101008024) is tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is LCBFPOZEMMSKAF-RGUFCMPPSA-N. The full InChI is InChI=1S/C37H45N3O13/c1-19(41)38-31-33(51-22(4)44)32(50-21(3)43)29(18-48-20(2)42)52-34(31)40-30(45)16-28(35(46)53-37(5,6)7)39-36(47)49-17-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,27-29,31-34H,16-18H2,1-7H3,(H,38,41)(H,39,47)(H,40,45)/t28-,29-,31-,32-,33-,34-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 739.78 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 101008024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).