2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid

C16H34N2O4 — CID 175169537

IUPAC2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid
SMILESCCCCCCNC(CNC(C(=O)O)C(O)CC)C(O)CC
InChIInChI=1S/C16H34N2O4/c1-4-7-8-9-10-17-12(13(19)5-2)11-18-15(16(21)22)14(20)6-3/h12-15,17-20H,4-11H2,1-3H3,(H,21,22)
InChIKeyNQEKOYBVXYWGQK-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.11
Rot. Bonds14

About 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid

2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid (PubChem CID 175169537) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid
PubChem CID175169537
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid
SMILESCCCCCCNC(CNC(C(=O)O)C(O)CC)C(O)CC
InChIInChI=1S/C16H34N2O4/c1-4-7-8-9-10-17-12(13(19)5-2)11-18-15(16(21)22)14(20)6-3/h12-15,17-20H,4-11H2,1-3H3,(H,21,22)
InChIKeyNQEKOYBVXYWGQK-UHFFFAOYSA-N
XLogP1.11
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
CID 172725808
3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
CID 175177952
3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide
CID 175169214
N,4-dihydroxy-3-[[3-hydroxy-2-(pentadecylamino)pentyl]amino]hexanamide
CID 175180875
CID 162321120
CID 162321120
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
1-(hexylamino)propan-1-ol
CID 57070645
2-(pentylamino)propanoic acid
CID 43467235
2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid
CID 70055517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid?
The IUPAC name of 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid (CID 175169537) is 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid is CCCCCCNC(CNC(C(=O)O)C(O)CC)C(O)CC.
What is the InChIKey of 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid?
The InChIKey is NQEKOYBVXYWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4/c1-4-7-8-9-10-17-12(13(19)5-2)11-18-15(16(21)22)14(20)6-3/h12-15,17-20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid?
2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid has a molecular weight of 318.46 g/mol, XLogP of 1.11, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid is sourced from PubChem (CID 175169537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).