(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid

C18H18N2O6 — CID 3070201

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid
SMILESO=C(CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c21-15-7-1-12(2-8-15)11-16(18(23)24)19-10-9-17(22)13-3-5-14(6-4-13)20(25)26/h1-8,16,19,21H,9-11H2,(H,23,24)/t16-/m0/s1
InChIKeyRWNXZZBMBGQJEH-INIZCTEOSA-N
MW358.35 g/mol
LogP2.16
Rot. Bonds9

About (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid (PubChem CID 3070201) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid
PubChem CID3070201
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid
SMILESO=C(CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c21-15-7-1-12(2-8-15)11-16(18(23)24)19-10-9-17(22)13-3-5-14(6-4-13)20(25)26/h1-8,16,19,21H,9-11H2,(H,23,24)/t16-/m0/s1
InChIKeyRWNXZZBMBGQJEH-INIZCTEOSA-N
XLogP2.16
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-N-hydroxy-3-(4-nitrophenyl)-2-(propylamino)propanamide
CID 87750218
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid (CID 3070201) is (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid is O=C(CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid?
The InChIKey is RWNXZZBMBGQJEH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-15-7-1-12(2-8-15)11-16(18(23)24)19-10-9-17(22)13-3-5-14(6-4-13)20(25)26/h1-8,16,19,21H,9-11H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid has a molecular weight of 358.35 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 3070201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).