(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid

C13H17N3O5 — CID 107825613

IUPAC(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C13H17N3O5/c1-2-21-9-5-3-8(4-6-9)15-13(20)16-10(12(18)19)7-11(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyWNXYGJWPEQVIEA-SNVBAGLBSA-N
MW295.30 g/mol
LogP0.54
Rot. Bonds7

About (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107825613) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107825613
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C13H17N3O5/c1-2-21-9-5-3-8(4-6-9)15-13(20)16-10(12(18)19)7-11(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyWNXYGJWPEQVIEA-SNVBAGLBSA-N
XLogP0.54
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
4-amino-2-[(6-methoxy-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 61188024
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
1-(4-ethoxyphenyl)-3-[(1S)-1-phenylpropyl]urea
CID 40635808
3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167760

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107825613) is (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid is CCOc1ccc(NC(=O)N[C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is WNXYGJWPEQVIEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-21-9-5-3-8(4-6-9)15-13(20)16-10(12(18)19)7-11(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107825613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).