7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid

C17H32N2O3 — CID 129388704

IUPAC7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid
SMILESCCCCC[C@H](O)CCCN(C#N)CCCCCCC(=O)O
InChIInChI=1S/C17H32N2O3/c1-2-3-6-10-16(20)11-9-14-19(15-18)13-8-5-4-7-12-17(21)22/h16,20H,2-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFBYPCXDMTLCTLE-INIZCTEOSA-N
MW312.45 g/mol
LogP3.53
Rot. Bonds15

About 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid

7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid (PubChem CID 129388704) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid
PubChem CID129388704
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid
SMILESCCCCC[C@H](O)CCCN(C#N)CCCCCCC(=O)O
InChIInChI=1S/C17H32N2O3/c1-2-3-6-10-16(20)11-9-14-19(15-18)13-8-5-4-7-12-17(21)22/h16,20H,2-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFBYPCXDMTLCTLE-INIZCTEOSA-N
XLogP3.53
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

12-hydroxyoctadecanoic acid;hydrate
CID 87513867
14-hydroxypentacosanoic acid
CID 169276940
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
5-hydroxyhexadecanoic acid
CID 5312761
(7S)-7-hydroxyoctadecanoic acid
CID 162672751

Frequently Asked Questions

What is the IUPAC name of 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid?
The IUPAC name of 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid (CID 129388704) is 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid?
The canonical SMILES for 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid is CCCCC[C@H](O)CCCN(C#N)CCCCCCC(=O)O.
What is the InChIKey of 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid?
The InChIKey is FBYPCXDMTLCTLE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-2-3-6-10-16(20)11-9-14-19(15-18)13-8-5-4-7-12-17(21)22/h16,20H,2-14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid?
7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid has a molecular weight of 312.45 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid is sourced from PubChem (CID 129388704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).