2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid

C11H17N5O4S — CID 61018102

IUPAC2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C11H17N5O4S/c1-21-3-2-8(15-11(12)20)10(19)14-7-4-13-16(5-7)6-9(17)18/h4-5,8H,2-3,6H2,1H3,(H,14,19)(H,17,18)(H3,12,15,20)
InChIKeyOWKGZIYWWZVHET-UHFFFAOYSA-N
MW315.36 g/mol
LogP-0.30
Rot. Bonds8

About 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 61018102) has the molecular formula C11H17N5O4S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID61018102
Molecular FormulaC11H17N5O4S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C11H17N5O4S/c1-21-3-2-8(15-11(12)20)10(19)14-7-4-13-16(5-7)6-9(17)18/h4-5,8H,2-3,6H2,1H3,(H,14,19)(H,17,18)(H3,12,15,20)
InChIKeyOWKGZIYWWZVHET-UHFFFAOYSA-N
XLogP-0.30
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]pyrazol-1-yl]acetic acid
CID 61017978
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
2-[4-[(3-amino-2-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 113416289
2-[4-(2-aminohexanoylamino)pyrazol-1-yl]acetic acid
CID 61285745
(2R)-2-amino-N-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 104906984
2-[4-[(2,2-difluoroacetyl)amino]pyrazol-1-yl]acetic acid
CID 103513201
2-[4-[(2-amino-3,3-dimethylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 76897580
2-[4-(2-acetamidopropanoylamino)pyrazol-1-yl]acetic acid
CID 61018489
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
(2R)-2-acetamido-4-methylsulfanyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 124670488
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid (CID 61018102) is 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid is CSCCC(NC(N)=O)C(=O)Nc1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is OWKGZIYWWZVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S/c1-21-3-2-8(15-11(12)20)10(19)14-7-4-13-16(5-7)6-9(17)18/h4-5,8H,2-3,6H2,1H3,(H,14,19)(H,17,18)(H3,12,15,20).
What are the key properties of 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 315.36 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61018102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).