(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid

C18H17N3O7 — CID 87094828

IUPAC(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
SMILESCC[C@H](C(=O)O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17N3O7/c1-2-15(18(23)24)16(11-6-4-3-5-7-11)19-17(22)12-8-13(20(25)26)10-14(9-12)21(27)28/h3-10,15-16H,2H2,1H3,(H,19,22)(H,23,24)/t15-,16?/m0/s1
InChIKeyMRUURSVHGINGAB-VYRBHSGPSA-N
MW387.35 g/mol
LogP3.08
Rot. Bonds8

About (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid

(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid (PubChem CID 87094828) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
PubChem CID87094828
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
SMILESCC[C@H](C(=O)O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17N3O7/c1-2-15(18(23)24)16(11-6-4-3-5-7-11)19-17(22)12-8-13(20(25)26)10-14(9-12)21(27)28/h3-10,15-16H,2H2,1H3,(H,19,22)(H,23,24)/t15-,16?/m0/s1
InChIKeyMRUURSVHGINGAB-VYRBHSGPSA-N
XLogP3.08
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.08
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

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid?
The IUPAC name of (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid (CID 87094828) is (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid?
The canonical SMILES for (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid is CC[C@H](C(=O)O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid?
The InChIKey is MRUURSVHGINGAB-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-2-15(18(23)24)16(11-6-4-3-5-7-11)19-17(22)12-8-13(20(25)26)10-14(9-12)21(27)28/h3-10,15-16H,2H2,1H3,(H,19,22)(H,23,24)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid?
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid has a molecular weight of 387.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid is sourced from PubChem (CID 87094828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).