(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid

C29H55NO5 — CID 141331793

IUPAC(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C29H55NO5/c1-4-5-6-7-8-9-10-13-16-19-22-27(31)30-26(24-28(32)33)29(34)35-23-20-17-14-11-12-15-18-21-25(2)3/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeyLZIHBGGHDNAONG-SANMLTNESA-N
MW497.76 g/mol
LogP7.58
Rot. Bonds25

About (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid

(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid (PubChem CID 141331793) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
PubChem CID141331793
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Name(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C29H55NO5/c1-4-5-6-7-8-9-10-13-16-19-22-27(31)30-26(24-28(32)33)29(34)35-23-20-17-14-11-12-15-18-21-25(2)3/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeyLZIHBGGHDNAONG-SANMLTNESA-N
XLogP7.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic 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

(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid?
The IUPAC name of (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid (CID 141331793) is (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid.
What is the SMILES notation for (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid?
The canonical SMILES for (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid is CCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid?
The InChIKey is LZIHBGGHDNAONG-SANMLTNESA-N. The full InChI is InChI=1S/C29H55NO5/c1-4-5-6-7-8-9-10-13-16-19-22-27(31)30-26(24-28(32)33)29(34)35-23-20-17-14-11-12-15-18-21-25(2)3/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid?
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid has a molecular weight of 497.76 g/mol, XLogP of 7.58, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid is sourced from PubChem (CID 141331793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).