(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid

C17H33NO4 — CID 131716961

IUPAC(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
SMILESCCCCCCCCCC(CC)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C17H33NO4/c1-3-5-6-7-8-9-10-11-14(4-2)22-17(21)15(18)12-13-16(19)20/h14-15H,3-13,18H2,1-2H3,(H,19,20)/t14?,15-/m0/s1
InChIKeyIATITELWDVONDS-LOACHALJSA-N
MW315.45 g/mol
LogP3.64
Rot. Bonds14

About (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid

(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid (PubChem CID 131716961) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
PubChem CID131716961
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
SMILESCCCCCCCCCC(CC)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C17H33NO4/c1-3-5-6-7-8-9-10-11-14(4-2)22-17(21)15(18)12-13-16(19)20/h14-15H,3-13,18H2,1-2H3,(H,19,20)/t14?,15-/m0/s1
InChIKeyIATITELWDVONDS-LOACHALJSA-N
XLogP3.64
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic 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

9-octan-3-yloxycarbonylheptadecanoic acid
CID 87145098
15-octadecanoyloxyheptadecanoic acid
CID 133049342
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
nonan-3-yl 2-methylpropanoate
CID 141408471
henicosan-3-yl hydrogen carbonate
CID 87300438
4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
CID 87606418
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
4-methoxydodecanoic acid
CID 141170784
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid (CID 131716961) is (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid is CCCCCCCCCC(CC)OC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid?
The InChIKey is IATITELWDVONDS-LOACHALJSA-N. The full InChI is InChI=1S/C17H33NO4/c1-3-5-6-7-8-9-10-11-14(4-2)22-17(21)15(18)12-13-16(19)20/h14-15H,3-13,18H2,1-2H3,(H,19,20)/t14?,15-/m0/s1.
What are the key properties of (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid?
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid has a molecular weight of 315.45 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid is sourced from PubChem (CID 131716961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).