(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid

C18H18N2O6 — CID 1271486

IUPAC(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCOc1ccc(CC(=O)N[C@H](CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-26-15-7-5-12(6-8-15)9-17(21)19-16(11-18(22)23)13-3-2-4-14(10-13)20(24)25/h2-8,10,16H,9,11H2,1H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyFQYIHORYBQJLKG-MRXNPFEDSA-N
MW358.35 g/mol
LogP2.48
Rot. Bonds8

About (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid

(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 1271486) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID1271486
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCOc1ccc(CC(=O)N[C@H](CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-26-15-7-5-12(6-8-15)9-17(21)19-16(11-18(22)23)13-3-2-4-14(10-13)20(24)25/h2-8,10,16H,9,11H2,1H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyFQYIHORYBQJLKG-MRXNPFEDSA-N
XLogP2.48
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.48
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'}

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Related Compounds

(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 67673795
3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23881964
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
N-(2-chloro-1-phenylethyl)-2-(4-methoxyphenyl)acetamide
CID 114300105
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 1271486) is (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid is COc1ccc(CC(=O)N[C@H](CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is FQYIHORYBQJLKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-26-15-7-5-12(6-8-15)9-17(21)19-16(11-18(22)23)13-3-2-4-14(10-13)20(24)25/h2-8,10,16H,9,11H2,1H3,(H,19,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid?
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 358.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 1271486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).