(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

C12H20N4O3 — CID 54982755

IUPAC(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)/t9-/m1/s1
InChIKeyYYLZKQVMJRMFGG-SECBINFHSA-N
MW268.32 g/mol
LogP1.02
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54982755) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID54982755
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)/t9-/m1/s1
InChIKeyYYLZKQVMJRMFGG-SECBINFHSA-N
XLogP1.02
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 78976359
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
(2S)-4-amino-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717749
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 113353242
4-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 62047810
(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103955900
2,2-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 65302432
2-methyl-2-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 62846720
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
3,3,3-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)propanamide
CID 103310272

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 54982755) is (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cc1[nH]ncc1CNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is YYLZKQVMJRMFGG-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).