(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H16N2O6 — CID 93481064

IUPAC(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c20-16(21)10-14(13-8-4-5-9-15(13)19(23)24)18-17(22)25-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeyPCBBZIKGUNEHIE-CQSZACIVSA-N
MW344.32 g/mol
LogP3.04
Rot. Bonds7

About (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 93481064) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID93481064
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c20-16(21)10-14(13-8-4-5-9-15(13)19(23)24)18-17(22)25-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeyPCBBZIKGUNEHIE-CQSZACIVSA-N
XLogP3.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.04
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'}

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Related Compounds

(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 93481064) is (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PCBBZIKGUNEHIE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-16(21)10-14(13-8-4-5-9-15(13)19(23)24)18-17(22)25-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 344.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 93481064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).