tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C27H36N4O7 — CID 54492544

IUPACtert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](O)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H36N4O7/c1-17(15-19-9-7-6-8-10-19)30(23(18(2)32)24(28)33)25(34)22(29-26(35)38-27(3,4)5)16-20-11-13-21(14-12-20)31(36)37/h6-14,17-18,22-23,32H,15-16H2,1-5H3,(H2,28,33)(H,29,35)/t17-,18+,22+,23+/m1/s1
InChIKeyXWTBURLFBBHXPS-PNQHUFSXSA-N
MW528.61 g/mol
LogP2.73
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54492544) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID54492544
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](O)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H36N4O7/c1-17(15-19-9-7-6-8-10-19)30(23(18(2)32)24(28)33)25(34)22(29-26(35)38-27(3,4)5)16-20-11-13-21(14-12-20)31(36)37/h6-14,17-18,22-23,32H,15-16H2,1-5H3,(H2,28,33)(H,29,35)/t17-,18+,22+,23+/m1/s1
InChIKeyXWTBURLFBBHXPS-PNQHUFSXSA-N
XLogP2.73
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 91582068
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 54114918
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 54492544) is tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is C[C@H](O)[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)[C@H](C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XWTBURLFBBHXPS-PNQHUFSXSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-17(15-19-9-7-6-8-10-19)30(23(18(2)32)24(28)33)25(34)22(29-26(35)38-27(3,4)5)16-20-11-13-21(14-12-20)31(36)37/h6-14,17-18,22-23,32H,15-16H2,1-5H3,(H2,28,33)(H,29,35)/t17-,18+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 528.61 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54492544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).