2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid

C14H20N2O3S — CID 104686088

IUPAC2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCSc1cccc(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H20N2O3S/c1-10(13(17)18)5-4-8-15-14(19)16-11-6-3-7-12(9-11)20-2/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyDPYQFEXWVCCKCI-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.03
Rot. Bonds7

About 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid

2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid (PubChem CID 104686088) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
PubChem CID104686088
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCSc1cccc(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H20N2O3S/c1-10(13(17)18)5-4-8-15-14(19)16-11-6-3-7-12(9-11)20-2/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyDPYQFEXWVCCKCI-UHFFFAOYSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686439
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid (CID 104686088) is 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid is CSc1cccc(NC(=O)NCCCC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is DPYQFEXWVCCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(13(17)18)5-4-8-15-14(19)16-11-6-3-7-12(9-11)20-2/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 104686088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).