2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid

C16H25N3O4 — CID 123648143

IUPAC2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid
SMILESCC(=O)NCCCCCC(=O)NC(CC1=CCCC=N1)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-12(20)17-9-5-2-3-8-15(21)19-14(16(22)23)11-13-7-4-6-10-18-13/h7,10,14H,2-6,8-9,11H2,1H3,(H,17,20)(H,19,21)(H,22,23)
InChIKeyWANXJGJNWNUJFN-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.39
Rot. Bonds10

About 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid

2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid (PubChem CID 123648143) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid
PubChem CID123648143
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid
SMILESCC(=O)NCCCCCC(=O)NC(CC1=CCCC=N1)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-12(20)17-9-5-2-3-8-15(21)19-14(16(22)23)11-13-7-4-6-10-18-13/h7,10,14H,2-6,8-9,11H2,1H3,(H,17,20)(H,19,21)(H,22,23)
InChIKeyWANXJGJNWNUJFN-UHFFFAOYSA-N
XLogP1.39
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307113
6-acetamido-N-[1-[4-(2-methylpropyl)phenyl]ethyl]hexanamide
CID 112791697
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
6-acetamido-N-butan-2-ylhexanamide
CID 60652726
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid
CID 168758898
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid?
The IUPAC name of 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid (CID 123648143) is 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid.
What is the SMILES notation for 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid?
The canonical SMILES for 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid is CC(=O)NCCCCCC(=O)NC(CC1=CCCC=N1)C(=O)O.
What is the InChIKey of 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid?
The InChIKey is WANXJGJNWNUJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12(20)17-9-5-2-3-8-15(21)19-14(16(22)23)11-13-7-4-6-10-18-13/h7,10,14H,2-6,8-9,11H2,1H3,(H,17,20)(H,19,21)(H,22,23).
What are the key properties of 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid?
2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidohexanoylamino)-3-(3,4-dihydropyridin-6-yl)propanoic acid is sourced from PubChem (CID 123648143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).