(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid

C18H25NO5 — CID 119364270

IUPAC(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-12(2)10-16(18(22)23)19-17(21)8-5-9-24-15-7-4-6-14(11-15)13(3)20/h4,6-7,11-12,16H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyYQJOTWYRSIHSLV-MRXNPFEDSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds10

About (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid

(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid (PubChem CID 119364270) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
PubChem CID119364270
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-12(2)10-16(18(22)23)19-17(21)8-5-9-24-15-7-4-6-14(11-15)13(3)20/h4,6-7,11-12,16H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyYQJOTWYRSIHSLV-MRXNPFEDSA-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

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
CID 48910823
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
4-(3-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654445
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid (CID 119364270) is (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid is CC(=O)c1cccc(OCCCC(=O)N[C@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid?
The InChIKey is YQJOTWYRSIHSLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)10-16(18(22)23)19-17(21)8-5-9-24-15-7-4-6-14(11-15)13(3)20/h4,6-7,11-12,16H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid?
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-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-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).