(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid

C14H18N2O6 — CID 69018193

IUPAC(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCCOC(=O)[C@H](C)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-22-14(19)9(2)15-12(13(17)18)8-10-4-6-11(7-5-10)16(20)21/h4-7,9,12,15H,3,8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyOGADLXNNPCNUDS-JOYOIKCWSA-N
MW310.31 g/mol
LogP1.13
Rot. Bonds8

About (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid

(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 69018193) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID69018193
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCCOC(=O)[C@H](C)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-22-14(19)9(2)15-12(13(17)18)8-10-4-6-11(7-5-10)16(20)21/h4-7,9,12,15H,3,8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyOGADLXNNPCNUDS-JOYOIKCWSA-N
XLogP1.13
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid 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

ethyl (2S)-2-[[(2S)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
CID 89178689
ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
CID 89178665
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
CID 164810275
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid (CID 69018193) is (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid is CCOC(=O)[C@H](C)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is OGADLXNNPCNUDS-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-22-14(19)9(2)15-12(13(17)18)8-10-4-6-11(7-5-10)16(20)21/h4-7,9,12,15H,3,8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid?
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 69018193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).