(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate

C28H31N3O7 — CID 10768323

IUPAC(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O7/c1-28(2,3)38-27(33)30-22(18-29-26(32)37-25-15-11-23(12-16-25)31(34)35)17-20-9-13-24(14-10-20)36-19-21-7-5-4-6-8-21/h4-16,22H,17-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyRUNSFDDXXWUDDG-QFIPXVFZSA-N
MW521.57 g/mol
LogP5.40
Rot. Bonds10

About (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate

(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate (PubChem CID 10768323) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
PubChem CID10768323
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O7/c1-28(2,3)38-27(33)30-22(18-29-26(32)37-25-15-11-23(12-16-25)31(34)35)17-20-9-13-24(14-10-20)36-19-21-7-5-4-6-8-21/h4-16,22H,17-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyRUNSFDDXXWUDDG-QFIPXVFZSA-N
XLogP5.40
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
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 (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]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

tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10321231
tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate
CID 143634588
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate (CID 10768323) is (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate is CC(C)(C)OC(=O)N[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate?
The InChIKey is RUNSFDDXXWUDDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-28(2,3)38-27(33)30-22(18-29-26(32)37-25-15-11-23(12-16-25)31(34)35)17-20-9-13-24(14-10-20)36-19-21-7-5-4-6-8-21/h4-16,22H,17-19H2,1-3H3,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate?
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate has a molecular weight of 521.57 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 10768323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).