(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol

C9H21NO4 — CID 167414432

IUPAC(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol
SMILESCCCCO[C@@H]([C@@H](N)CO)[C@@H](O)CO
InChIInChI=1S/C9H21NO4/c1-2-3-4-14-9(7(10)5-11)8(13)6-12/h7-9,11-13H,2-6,10H2,1H3/t7-,8-,9-/m0/s1
InChIKeyDCMIGELAVSYSHD-CIUDSAMLSA-N
MW207.27 g/mol
LogP-1.16
Rot. Bonds8

About (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol

(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol (PubChem CID 167414432) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol.

Molecular Properties

Compound Name(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol
PubChem CID167414432
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol
SMILESCCCCO[C@@H]([C@@H](N)CO)[C@@H](O)CO
InChIInChI=1S/C9H21NO4/c1-2-3-4-14-9(7(10)5-11)8(13)6-12/h7-9,11-13H,2-6,10H2,1H3/t7-,8-,9-/m0/s1
InChIKeyDCMIGELAVSYSHD-CIUDSAMLSA-N
XLogP-1.16
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol 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

1-hexadecoxypropane-1,2,3-triol
CID 22599446
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
2-amino-2-tridecoxyethanol
CID 121414991
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
3-dodecoxypentadecane-1,2-diol
CID 87070951
1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
CID 87392981
(2S,3S,4S,5S)-4-(5-methylhexoxy)hexane-1,2,3,5,6-pentol
CID 101385916
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol?
The IUPAC name of (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol (CID 167414432) is (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol.
What is the SMILES notation for (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol?
The canonical SMILES for (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol is CCCCO[C@@H]([C@@H](N)CO)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol?
The InChIKey is DCMIGELAVSYSHD-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H21NO4/c1-2-3-4-14-9(7(10)5-11)8(13)6-12/h7-9,11-13H,2-6,10H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol?
(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol has a molecular weight of 207.27 g/mol, XLogP of -1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol is sourced from PubChem (CID 167414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).