2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol

C16H26N2O4 — CID 70268415

IUPAC2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
SMILESCC=C(C)CC(N)C(=O)O.N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H13NO2.C7H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7;1-3-5(2)4-6(8)7(9)10/h1-5,8-9,11-12H,6,10H2;3,6H,4,8H2,1-2H3,(H,9,10)/t8-,9-;/m0./s1
InChIKeyGRQXPANXCFBZQD-OZZZDHQUSA-N
MW310.39 g/mol
LogP0.79
Rot. Bonds6

About 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol

2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol (PubChem CID 70268415) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
PubChem CID70268415
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
SMILESCC=C(C)CC(N)C(=O)O.N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H13NO2.C7H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7;1-3-5(2)4-6(8)7(9)10/h1-5,8-9,11-12H,6,10H2;3,6H,4,8H2,1-2H3,(H,9,10)/t8-,9-;/m0./s1
InChIKeyGRQXPANXCFBZQD-OZZZDHQUSA-N
XLogP0.79
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-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

(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
2-amino-1-phenylpropane-1,3-diol;benzoic acid;diphenoxyphosphane
CID 175198173
2-amino-3-hydroxypropanoic acid;1-phenylpropan-1-ol
CID 174962232
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
2-amino-4-hydroxy-4-phenylbutanoic acid;hydrochloride
CID 71757982
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(4Z)-2-amino-4-(4,4-diphenylbutylidene)pentanedioic acid
CID 67611108

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol?
The IUPAC name of 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol (CID 70268415) is 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol.
What is the SMILES notation for 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol?
The canonical SMILES for 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol is CC=C(C)CC(N)C(=O)O.N[C@@H](CO)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol?
The InChIKey is GRQXPANXCFBZQD-OZZZDHQUSA-N. The full InChI is InChI=1S/C9H13NO2.C7H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7;1-3-5(2)4-6(8)7(9)10/h1-5,8-9,11-12H,6,10H2;3,6H,4,8H2,1-2H3,(H,9,10)/t8-,9-;/m0./s1.
What are the key properties of 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol?
2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol has a molecular weight of 310.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol is sourced from PubChem (CID 70268415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).