(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C15H22N2O4 — CID 944908

IUPAC(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-4-21-12-7-5-11(6-8-12)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyVXEKZKCSQFVNGO-ZDUSSCGKSA-N
MW294.35 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 944908) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID944908
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-4-21-12-7-5-11(6-8-12)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyVXEKZKCSQFVNGO-ZDUSSCGKSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
1-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111430929
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119363891
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 944908) is (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid is CCOc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VXEKZKCSQFVNGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-12-7-5-11(6-8-12)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 944908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).