18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid

C35H70N2O4 — CID 54385697

IUPAC18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid
SMILESCC(N)C(CCCCCCCCCCCCCCCC(=O)O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H70N2O4/c1-32(36)33(28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-34(38)39)37-31-27-23-19-15-11-7-3-6-10-14-18-22-26-30-35(40)41/h32-33,37H,2-31,36H2,1H3,(H,38,39)(H,40,41)
InChIKeyVDBUGQJNNQZEKY-UHFFFAOYSA-N
MW582.96 g/mol
LogP9.77
Rot. Bonds34

About 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid

18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid (PubChem CID 54385697) has the molecular formula C35H70N2O4 and a molecular weight of 582.96 g/mol. Its IUPAC name is 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid.

Molecular Properties

Compound Name18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid
PubChem CID54385697
Molecular FormulaC35H70N2O4
Molecular Weight582.96 g/mol
Exact Mass582.53
IUPAC Name18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid
SMILESCC(N)C(CCCCCCCCCCCCCCCC(=O)O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H70N2O4/c1-32(36)33(28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-34(38)39)37-31-27-23-19-15-11-7-3-6-10-14-18-22-26-30-35(40)41/h32-33,37H,2-31,36H2,1H3,(H,38,39)(H,40,41)
InChIKeyVDBUGQJNNQZEKY-UHFFFAOYSA-N
XLogP9.77
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid
CID 54423989
20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
CID 54136821
16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid
CID 54102743
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397
(6S)-6-aminoheptanoic acid
CID 54134193
(10R)-10-(2-hydroxyethylamino)undecanoic acid
CID 102119671
5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoic acid
CID 87941374
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
6,12-diaminoheptadecanedioic acid
CID 23455605
6-(1-hydroxyoctylamino)hexanoic acid
CID 57164493
bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
CID 173329449

Frequently Asked Questions

What is the IUPAC name of 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid?
The IUPAC name of 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid (CID 54385697) is 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid.
What is the SMILES notation for 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid?
The canonical SMILES for 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid is CC(N)C(CCCCCCCCCCCCCCCC(=O)O)NCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid?
The InChIKey is VDBUGQJNNQZEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O4/c1-32(36)33(28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-34(38)39)37-31-27-23-19-15-11-7-3-6-10-14-18-22-26-30-35(40)41/h32-33,37H,2-31,36H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid?
18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid has a molecular weight of 582.96 g/mol, XLogP of 9.77, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid is sourced from PubChem (CID 54385697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).