(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid

C17H16N4O7 — CID 170439782

IUPAC(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16N4O7/c22-16(19-14(17(23)24)8-11-4-2-1-3-5-11)10-18-13-7-6-12(20(25)26)9-15(13)21(27)28/h1-7,9,14,18H,8,10H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyLMSCSNARNPVPFN-AWEZNQCLSA-N
MW388.34 g/mol
LogP1.73
Rot. Bonds9

About (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 170439782) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
PubChem CID170439782
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16N4O7/c22-16(19-14(17(23)24)8-11-4-2-1-3-5-11)10-18-13-7-6-12(20(25)26)9-15(13)21(27)28/h1-7,9,14,18H,8,10H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyLMSCSNARNPVPFN-AWEZNQCLSA-N
XLogP1.73
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
2-(2,4-dinitroanilino)acetate
CID 4738135
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid (CID 170439782) is (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid is O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LMSCSNARNPVPFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4O7/c22-16(19-14(17(23)24)8-11-4-2-1-3-5-11)10-18-13-7-6-12(20(25)26)9-15(13)21(27)28/h1-7,9,14,18H,8,10H2,(H,19,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 388.34 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170439782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).