(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C19H21N3O5 — CID 7617131

IUPAC(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-13(2)17(21-19(24)20-15-6-4-3-5-7-15)18(23)27-12-14-8-10-16(11-9-14)22(25)26/h3-11,13,17H,12H2,1-2H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyRHQCUEMAYDRHIN-QGZVFWFLSA-N
MW371.39 g/mol
LogP3.48
Rot. Bonds7

About (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617131) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617131
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-13(2)17(21-19(24)20-15-6-4-3-5-7-15)18(23)27-12-14-8-10-16(11-9-14)22(25)26/h3-11,13,17H,12H2,1-2H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyRHQCUEMAYDRHIN-QGZVFWFLSA-N
XLogP3.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate 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

(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
1-[[2-(4-nitrophenyl)acetyl]amino]-3-phenylurea
CID 4074557
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617131) is (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is RHQCUEMAYDRHIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13(2)17(21-19(24)20-15-6-4-3-5-7-15)18(23)27-12-14-8-10-16(11-9-14)22(25)26/h3-11,13,17H,12H2,1-2H3,(H2,20,21,24)/t17-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 371.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).