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

C11H14N2O2 — CID 123825903

IUPAC(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol
SMILES[C-]#[N+]c1ccccc1[C@@H](O)C[C@@H](N)CO
InChIInChI=1S/C11H14N2O2/c1-13-10-5-3-2-4-9(10)11(15)6-8(12)7-14/h2-5,8,11,14-15H,6-7,12H2/t8-,11+/m1/s1
InChIKeyJAYCTIMYKXYQTP-KCJUWKMLSA-N
MW206.24 g/mol
LogP0.98
Rot. Bonds4

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

(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol (PubChem CID 123825903) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol
PubChem CID123825903
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol
SMILES[C-]#[N+]c1ccccc1[C@@H](O)C[C@@H](N)CO
InChIInChI=1S/C11H14N2O2/c1-13-10-5-3-2-4-9(10)11(15)6-8(12)7-14/h2-5,8,11,14-15H,6-7,12H2/t8-,11+/m1/s1
InChIKeyJAYCTIMYKXYQTP-KCJUWKMLSA-N
XLogP0.98
TPSA70.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol 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

(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
CID 55263608
(1R,3S)-3-amino-1-(3-hydroxyphenyl)butane-1,4-diol
CID 55263117
1-isocyano-2-(1-isocyanoethyl)benzene;bis(palladium)
CID 140607349
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
CID 165351519
(2S)-2-amino-4-phenylhexan-1-ol
CID 68716614
(2S)-2-amino-4-methyl-5,5-diphenylpentan-1-ol
CID 173412577
(2R)-2-amino-4-methyl-5,5-diphenylpentan-1-ol
CID 173345739
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
(2R)-4-amino-4-(2-fluorophenyl)butane-1,2-diol
CID 144615590
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol?
The IUPAC name of (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol (CID 123825903) is (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol.
What is the SMILES notation for (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol?
The canonical SMILES for (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol is [C-]#[N+]c1ccccc1[C@@H](O)C[C@@H](N)CO.
What is the InChIKey of (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol?
The InChIKey is JAYCTIMYKXYQTP-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-13-10-5-3-2-4-9(10)11(15)6-8(12)7-14/h2-5,8,11,14-15H,6-7,12H2/t8-,11+/m1/s1.
What are the key properties of (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol?
(1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol has a molecular weight of 206.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(2-isocyanophenyl)butane-1,4-diol is sourced from PubChem (CID 123825903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).