2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid

C13H16N4O7S — CID 170439793

IUPAC2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O
InChIInChI=1S/C13H16N4O7S/c1-25-5-4-10(13(20)14-7-12(18)19)15-9-3-2-8(16(21)22)6-11(9)17(23)24/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyPAKATBJATRRRRC-JTQLQIEISA-N
MW372.36 g/mol
LogP1.24
Rot. Bonds10

About 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 170439793) has the molecular formula C13H16N4O7S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID170439793
Molecular FormulaC13H16N4O7S
Molecular Weight372.36 g/mol
Exact Mass372.07
IUPAC Name2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O
InChIInChI=1S/C13H16N4O7S/c1-25-5-4-10(13(20)14-7-12(18)19)15-9-3-2-8(16(21)22)6-11(9)17(23)24/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyPAKATBJATRRRRC-JTQLQIEISA-N
XLogP1.24
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023
2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 89326043
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
2-[[2-[(2,4-dinitrophenyl)hydrazinylidene]acetyl]amino]acetic acid
CID 71424197
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25322935
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid (CID 170439793) is 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is PAKATBJATRRRRC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O7S/c1-25-5-4-10(13(20)14-7-12(18)19)15-9-3-2-8(16(21)22)6-11(9)17(23)24/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,20)(H,18,19)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 372.36 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 170439793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).