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

C18H25NO5 — CID 119194094

IUPAC(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCOc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C18H25NO5/c1-4-12(2)17(18(22)23)19-16(21)9-6-10-24-15-8-5-7-14(11-15)13(3)20/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17-/m0/s1
InChIKeyYBYVJTZAVAAQEQ-SJCJKPOMSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds10

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

(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid (PubChem CID 119194094) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
PubChem CID119194094
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCOc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C18H25NO5/c1-4-12(2)17(18(22)23)19-16(21)9-6-10-24-15-8-5-7-14(11-15)13(3)20/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17-/m0/s1
InChIKeyYBYVJTZAVAAQEQ-SJCJKPOMSA-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'}

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Related Compounds

2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
CID 48910823
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
4-(3-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654445
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 119359380
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid (CID 119194094) is (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCCOc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid?
The InChIKey is YBYVJTZAVAAQEQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-12(2)17(18(22)23)19-16(21)9-6-10-24-15-8-5-7-14(11-15)13(3)20/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-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 (2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119194094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).