2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid

C16H23N3O4S — CID 71525544

IUPAC2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4S/c1-10(2)8-13(15(22)17-9-14(20)21)19-16(23)18-11-4-6-12(24-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,22)(H,20,21)(H2,18,19,23)/t13-/m0/s1
InChIKeyNOUPHQZUCIKPRJ-ZDUSSCGKSA-N
MW353.44 g/mol
LogP2.15
Rot. Bonds8

About 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid (PubChem CID 71525544) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid
PubChem CID71525544
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4S/c1-10(2)8-13(15(22)17-9-14(20)21)19-16(23)18-11-4-6-12(24-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,22)(H,20,21)(H2,18,19,23)/t13-/m0/s1
InChIKeyNOUPHQZUCIKPRJ-ZDUSSCGKSA-N
XLogP2.15
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid with MolForge

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Related Compounds

{4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoylamino}-acetic acid
CID 44363444
(S)-4-methyl-2-(3-(4-sulfamoylphenyl)ureido)pentanoic acid
CID 663949
(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoic acid
CID 61183129
diethyl ({[(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoyl]amino} methyl)phosphonate
CID 71811846
methyl 2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-4-methylpentanoyl]amino]acetate
CID 390727
N-[(4-sulfamoylphenyl)carbamoyl]-L-valine
CID 663636
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 5469458
Acetaminophen cysteinylglycine
CID 84023
n-Formyl-methionyl-leucyl-phenyl-alanine
CID 53707976
methyl N-[1-(3-fluoro-4-methylsulfanylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 72125077
2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
CID 71525542

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid (CID 71525544) is 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid is CSc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The InChIKey is NOUPHQZUCIKPRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10(2)8-13(15(22)17-9-14(20)21)19-16(23)18-11-4-6-12(24-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,22)(H,20,21)(H2,18,19,23)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid?
2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid has a molecular weight of 353.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 71525544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).