2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

C15H21N3O5S — CID 166680311

IUPAC2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H21N3O5S/c1-3-17(10-11-4-6-12(7-5-11)18(22)23)15(21)16-13(14(19)20)8-9-24-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyQKCIGNAKNALGBP-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.33
Rot. Bonds9

About 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 166680311) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID166680311
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H21N3O5S/c1-3-17(10-11-4-6-12(7-5-11)18(22)23)15(21)16-13(14(19)20)8-9-24-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyQKCIGNAKNALGBP-UHFFFAOYSA-N
XLogP2.33
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 22722710

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 166680311) is 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QKCIGNAKNALGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-3-17(10-11-4-6-12(7-5-11)18(22)23)15(21)16-13(14(19)20)8-9-24-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 355.42 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 166680311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).