(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

C12H20N4O3S — CID 62903759

IUPAC(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)16-7-9(6-13-16)14-12(19)15-10(11(17)18)4-5-20-3/h6-8,10H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyMQSWYPBWPFALPV-JTQLQIEISA-N
MW300.38 g/mol
LogP1.79
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 62903759) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID62903759
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)16-7-9(6-13-16)14-12(19)15-10(11(17)18)4-5-20-3/h6-8,10H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyMQSWYPBWPFALPV-JTQLQIEISA-N
XLogP1.79
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid with MolForge

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Related Compounds

4-amino-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904110
(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 63305171
(2R)-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 78918579
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904639
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114251107

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 62903759) is (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is MQSWYPBWPFALPV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8(2)16-7-9(6-13-16)14-12(19)15-10(11(17)18)4-5-20-3/h6-8,10H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 62903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).