(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol

C18H31NO2 — CID 11623472

IUPAC(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol
SMILESCCCCCCCCc1ccc(C[C@H](O)[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18-/m0/s1
InChIKeyWHQSCCXOZWMIQW-ROUUACIJSA-N
MW293.45 g/mol
LogP2.81
Rot. Bonds11

About (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol

(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol (PubChem CID 11623472) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol
PubChem CID11623472
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol
SMILESCCCCCCCCc1ccc(C[C@H](O)[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18-/m0/s1
InChIKeyWHQSCCXOZWMIQW-ROUUACIJSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The IUPAC name of (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol (CID 11623472) is (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The canonical SMILES for (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol is CCCCCCCCc1ccc(C[C@H](O)[C@@H](N)CO)cc1.
What is the InChIKey of (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
The InChIKey is WHQSCCXOZWMIQW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol?
(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol has a molecular weight of 293.45 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol is sourced from PubChem (CID 11623472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).