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

C17H15N2O5- — CID 6925532

IUPAC(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
SMILESO=C([O-])C[C@@H](NC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c20-16(9-12-5-2-1-3-6-12)18-15(11-17(21)22)13-7-4-8-14(10-13)19(23)24/h1-8,10,15H,9,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1
InChIKeyLKBFIQDGBXMPOS-OAHLLOKOSA-M
MW327.32 g/mol
LogP1.13
Rot. Bonds7

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

(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate (PubChem CID 6925532) has the molecular formula C17H15N2O5- and a molecular weight of 327.32 g/mol. Its IUPAC name is (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
PubChem CID6925532
Molecular FormulaC17H15N2O5-
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
SMILESO=C([O-])C[C@@H](NC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c20-16(9-12-5-2-1-3-6-12)18-15(11-17(21)22)13-7-4-8-14(10-13)19(23)24/h1-8,10,15H,9,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1
InChIKeyLKBFIQDGBXMPOS-OAHLLOKOSA-M
XLogP1.13
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
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-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 3111059
3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 4915880
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate (CID 6925532) is (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate is O=C([O-])C[C@@H](NC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is LKBFIQDGBXMPOS-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H16N2O5/c20-16(9-12-5-2-1-3-6-12)18-15(11-17(21)22)13-7-4-8-14(10-13)19(23)24/h1-8,10,15H,9,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1.
What are the key properties of (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate?
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 327.32 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 6925532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).