(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid

C13H14N2O6 — CID 166000765

IUPAC(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-2-6-21-13(18)14-11(8-12(16)17)9-4-3-5-10(7-9)15(19)20/h2-5,7,11H,1,6,8H2,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyPMOTUNRLIRCKEP-NSHDSACASA-N
MW294.26 g/mol
LogP2.02
Rot. Bonds7

About (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid

(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 166000765) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID166000765
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-2-6-21-13(18)14-11(8-12(16)17)9-4-3-5-10(7-9)15(19)20/h2-5,7,11H,1,6,8H2,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyPMOTUNRLIRCKEP-NSHDSACASA-N
XLogP2.02
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 52953006
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
3-(diaminomethylideneamino)-3-(3-nitrophenyl)propanoic acid
CID 132590683
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid (CID 166000765) is (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is PMOTUNRLIRCKEP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O6/c1-2-6-21-13(18)14-11(8-12(16)17)9-4-3-5-10(7-9)15(19)20/h2-5,7,11H,1,6,8H2,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 294.26 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166000765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).