(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid

C9H11N5O4 — CID 63714897

IUPAC(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ncccn1)C(=O)O
InChIInChI=1S/C9H11N5O4/c10-6(15)4-5(7(16)17)13-9(18)14-8-11-2-1-3-12-8/h1-3,5H,4H2,(H2,10,15)(H,16,17)(H2,11,12,13,14,18)/t5-/m0/s1
InChIKeyCRWAMNYEOHRPPN-YFKPBYRVSA-N
MW253.22 g/mol
LogP-1.07
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid (PubChem CID 63714897) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
PubChem CID63714897
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1ncccn1)C(=O)O
InChIInChI=1S/C9H11N5O4/c10-6(15)4-5(7(16)17)13-9(18)14-8-11-2-1-3-12-8/h1-3,5H,4H2,(H2,10,15)(H,16,17)(H2,11,12,13,14,18)/t5-/m0/s1
InChIKeyCRWAMNYEOHRPPN-YFKPBYRVSA-N
XLogP-1.07
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(pyrimidin-2-ylcarbamoylamino)pentanedioic acid
CID 61185937
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-4-amino-4-oxo-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 107826189
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
CID 114388732
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid (CID 63714897) is (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)Nc1ncccn1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid?
The InChIKey is CRWAMNYEOHRPPN-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-6(15)4-5(7(16)17)13-9(18)14-8-11-2-1-3-12-8/h1-3,5H,4H2,(H2,10,15)(H,16,17)(H2,11,12,13,14,18)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid has a molecular weight of 253.22 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63714897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).