(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate

C17H15N2O6- — CID 6938834

IUPAC(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)N[C@@H](C(=O)[O-])[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c20-14(9-11-5-2-1-3-6-11)18-15(17(22)23)16(21)12-7-4-8-13(10-12)19(24)25/h1-8,10,15-16,21H,9H2,(H,18,20)(H,22,23)/p-1/t15-,16+/m1/s1
InChIKeyRENAMBKOZOYKFB-CVEARBPZSA-M
MW343.31 g/mol
LogP0.11
Rot. Bonds7

About (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate

(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 6938834) has the molecular formula C17H15N2O6- and a molecular weight of 343.31 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
PubChem CID6938834
Molecular FormulaC17H15N2O6-
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)N[C@@H](C(=O)[O-])[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c20-14(9-11-5-2-1-3-6-11)18-15(17(22)23)16(21)12-7-4-8-13(10-12)19(24)25/h1-8,10,15-16,21H,9H2,(H,18,20)(H,22,23)/p-1/t15-,16+/m1/s1
InChIKeyRENAMBKOZOYKFB-CVEARBPZSA-M
XLogP0.11
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.11
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'}

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Related Compounds

3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 3111059
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate (CID 6938834) is (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate is O=C(Cc1ccccc1)N[C@@H](C(=O)[O-])[C@@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is RENAMBKOZOYKFB-CVEARBPZSA-M. The full InChI is InChI=1S/C17H16N2O6/c20-14(9-11-5-2-1-3-6-11)18-15(17(22)23)16(21)12-7-4-8-13(10-12)19(24)25/h1-8,10,15-16,21H,9H2,(H,18,20)(H,22,23)/p-1/t15-,16+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate?
(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 343.31 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 6938834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).