(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid

C16H15N3O5 — CID 154342917

IUPAC(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H15N3O5/c20-15(21)14(12-6-2-1-3-7-12)18-16(22)17-10-11-5-4-8-13(9-11)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1
InChIKeyPVYOZTXRHJYRKG-AWEZNQCLSA-N
MW329.31 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid

(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid (PubChem CID 154342917) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
PubChem CID154342917
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H15N3O5/c20-15(21)14(12-6-2-1-3-7-12)18-16(22)17-10-11-5-4-8-13(9-11)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1
InChIKeyPVYOZTXRHJYRKG-AWEZNQCLSA-N
XLogP2.22
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855244
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid (CID 154342917) is (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid is O=C(NCc1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid?
The InChIKey is PVYOZTXRHJYRKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(21)14(12-6-2-1-3-7-12)18-16(22)17-10-11-5-4-8-13(9-11)19(23)24/h1-9,14H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid?
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid has a molecular weight of 329.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 154342917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).