(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid

C18H25NO5 — CID 119363891

IUPAC(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H25NO5/c1-4-24-14-7-5-13(6-8-14)16(20)9-10-17(21)19-15(18(22)23)11-12(2)3/h5-8,12,15H,4,9-11H2,1-3H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyNLTDVOQJOISVTH-OAHLLOKOSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds10

About (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 119363891) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID119363891
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H25NO5/c1-4-24-14-7-5-13(6-8-14)16(20)9-10-17(21)19-15(18(22)23)11-12(2)3/h5-8,12,15H,4,9-11H2,1-3H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyNLTDVOQJOISVTH-OAHLLOKOSA-N
XLogP2.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]-4-methylpentanoic acid
CID 119188454
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
4-(4-ethoxyphenyl)-4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 8733342
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 9477089
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 119363891) is (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid is CCOc1ccc(C(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NLTDVOQJOISVTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-24-14-7-5-13(6-8-14)16(20)9-10-17(21)19-15(18(22)23)11-12(2)3/h5-8,12,15H,4,9-11H2,1-3H3,(H,19,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).