(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid

C10H15N5O4 — CID 63719403

IUPAC(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1
InChIInChI=1S/C10H15N5O4/c1-15-5-6(4-13-15)3-12-10(19)14-7(9(17)18)2-8(11)16/h4-5,7H,2-3H2,1H3,(H2,11,16)(H,17,18)(H2,12,14,19)/t7-/m0/s1
InChIKeySCYGUBCJCFDWGY-ZETCQYMHSA-N
MW269.26 g/mol
LogP-1.45
Rot. Bonds6

About (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63719403) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63719403
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCn1cc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1
InChIInChI=1S/C10H15N5O4/c1-15-5-6(4-13-15)3-12-10(19)14-7(9(17)18)2-8(11)16/h4-5,7H,2-3H2,1H3,(H2,11,16)(H,17,18)(H2,12,14,19)/t7-/m0/s1
InChIKeySCYGUBCJCFDWGY-ZETCQYMHSA-N
XLogP-1.45
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
5-methoxy-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 81084970
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
(2S)-4-amino-2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 103870099
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 82848999

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63719403) is (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid is Cn1cc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1.
What is the InChIKey of (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is SCYGUBCJCFDWGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-15-5-6(4-13-15)3-12-10(19)14-7(9(17)18)2-8(11)16/h4-5,7H,2-3H2,1H3,(H2,11,16)(H,17,18)(H2,12,14,19)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63719403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).