(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid

C13H13N3O4 — CID 63715899

IUPAC(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESC#Cc1cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H13N3O4/c1-2-8-4-3-5-9(6-8)15-13(20)16-10(12(18)19)7-11(14)17/h1,3-6,10H,7H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyWHYUCTYQOXRESD-JTQLQIEISA-N
MW275.26 g/mol
LogP0.12
Rot. Bonds5

About (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63715899) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63715899
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESC#Cc1cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H13N3O4/c1-2-8-4-3-5-9(6-8)15-13(20)16-10(12(18)19)7-11(14)17/h1,3-6,10H,7H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyWHYUCTYQOXRESD-JTQLQIEISA-N
XLogP0.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
CID 62697749
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(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
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-N-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]-3-phenylpropanamide
CID 95342005
(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 175482220
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 63715899) is (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid is C#Cc1cccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is WHYUCTYQOXRESD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-8-4-3-5-9(6-8)15-13(20)16-10(12(18)19)7-11(14)17/h1,3-6,10H,7H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63715899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).