2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid

C21H40NO5P — CID 87740145

IUPAC2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCC(O)(P=O)C(CCC(N)=O)C(=O)O
InChIInChI=1S/C21H40NO5P/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21(26,28-27)18(20(24)25)11-12-19(22)23/h15-18,26H,5-14H2,1-4H3,(H2,22,23)(H,24,25)
InChIKeyKVLNDZTVZUIDEY-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.98
Rot. Bonds17

About 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid

2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid (PubChem CID 87740145) has the molecular formula C21H40NO5P and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid
PubChem CID87740145
Molecular FormulaC21H40NO5P
Molecular Weight417.53 g/mol
Exact Mass417.26
IUPAC Name2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCC(O)(P=O)C(CCC(N)=O)C(=O)O
InChIInChI=1S/C21H40NO5P/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21(26,28-27)18(20(24)25)11-12-19(22)23/h15-18,26H,5-14H2,1-4H3,(H2,22,23)(H,24,25)
InChIKeyKVLNDZTVZUIDEY-UHFFFAOYSA-N
XLogP4.98
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyloctanamide
CID 16638041
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
CID 22274740
21-methyldotetracontanediamide
CID 87333254
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
(5R,9R)-5,9,13-trimethyltetradecanoyl chloride
CID 118035354
12,17-dimethyloctadecanoic acid
CID 123475021
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
methane;2,2,5,9,13-pentamethyltetradecane
CID 159071940
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid (CID 87740145) is 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid is CC(C)CCCC(C)CCCC(C)CCC(O)(P=O)C(CCC(N)=O)C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid?
The InChIKey is KVLNDZTVZUIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40NO5P/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21(26,28-27)18(20(24)25)11-12-19(22)23/h15-18,26H,5-14H2,1-4H3,(H2,22,23)(H,24,25).
What are the key properties of 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid?
2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid has a molecular weight of 417.53 g/mol, XLogP of 4.98, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid is sourced from PubChem (CID 87740145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).