2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid

C15H21N3O5S — CID 108744500

IUPAC2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H21N3O5S/c1-4-24-8-7-11(15(20)21)16-14(19)10-5-6-12(17(2)3)13(9-10)18(22)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyLLGGGQLGTAQEOA-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.99
Rot. Bonds9

About 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid

2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108744500) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid
PubChem CID108744500
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H21N3O5S/c1-4-24-8-7-11(15(20)21)16-14(19)10-5-6-12(17(2)3)13(9-10)18(22)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyLLGGGQLGTAQEOA-UHFFFAOYSA-N
XLogP1.99
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
CID 46527614
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid (CID 108744500) is 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is LLGGGQLGTAQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-4-24-8-7-11(15(20)21)16-14(19)10-5-6-12(17(2)3)13(9-10)18(22)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid?
2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 355.42 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-nitrobenzoyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108744500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).