(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide

C14H19N5O6 — CID 10428137

IUPAC(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H19N5O6/c1-8(2)13(14(15)21)17-12(20)5-6-16-10-4-3-9(18(22)23)7-11(10)19(24)25/h3-4,7-8,13,16H,5-6H2,1-2H3,(H2,15,21)(H,17,20)/t13-/m0/s1
InChIKeyCWCYXCCRABIXSM-ZDUSSCGKSA-N
MW353.34 g/mol
LogP0.93
Rot. Bonds9

About (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide

(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide (PubChem CID 10428137) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
PubChem CID10428137
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C14H19N5O6/c1-8(2)13(14(15)21)17-12(20)5-6-16-10-4-3-9(18(22)23)7-11(10)19(24)25/h3-4,7-8,13,16H,5-6H2,1-2H3,(H2,15,21)(H,17,20)/t13-/m0/s1
InChIKeyCWCYXCCRABIXSM-ZDUSSCGKSA-N
XLogP0.93
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.93
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

methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
CID 88884668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide (CID 10428137) is (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide?
The InChIKey is CWCYXCCRABIXSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N5O6/c1-8(2)13(14(15)21)17-12(20)5-6-16-10-4-3-9(18(22)23)7-11(10)19(24)25/h3-4,7-8,13,16H,5-6H2,1-2H3,(H2,15,21)(H,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide?
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide has a molecular weight of 353.34 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 10428137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).