(2S)-2-(15-carboxypentadecylamino)pentanedioic acid

C21H39NO6 — CID 90970159

IUPAC(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C21H39NO6/c23-19(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-22-18(21(27)28)15-16-20(25)26/h18,22H,1-17H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyIYHPNSWCAYZKGQ-SFHVURJKSA-N
MW401.54 g/mol
LogP4.44
Rot. Bonds21

About (2S)-2-(15-carboxypentadecylamino)pentanedioic acid

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid (PubChem CID 90970159) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is (2S)-2-(15-carboxypentadecylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
PubChem CID90970159
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C21H39NO6/c23-19(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-22-18(21(27)28)15-16-20(25)26/h18,22H,1-17H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyIYHPNSWCAYZKGQ-SFHVURJKSA-N
XLogP4.44
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(15-carboxypentadecylamino)pentanedioic 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

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(6-aminohexylamino)decanedioic acid
CID 140815288
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(15-carboxypentadecylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(15-carboxypentadecylamino)pentanedioic acid (CID 90970159) is (2S)-2-(15-carboxypentadecylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(15-carboxypentadecylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(15-carboxypentadecylamino)pentanedioic acid is O=C(O)CCCCCCCCCCCCCCCN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(15-carboxypentadecylamino)pentanedioic acid?
The InChIKey is IYHPNSWCAYZKGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO6/c23-19(24)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-22-18(21(27)28)15-16-20(25)26/h18,22H,1-17H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(15-carboxypentadecylamino)pentanedioic acid?
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid has a molecular weight of 401.54 g/mol, XLogP of 4.44, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(15-carboxypentadecylamino)pentanedioic acid is sourced from PubChem (CID 90970159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).