(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol

C9H19NO3 — CID 159804103

IUPAC(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
SMILESC=CCCO.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C4H8O/c1-3(2)4(6)5(7)8;1-2-3-4-5/h3-4H,6H2,1-2H3,(H,7,8);2,5H,1,3-4H2/t4-;/m0./s1
InChIKeyNKEATLQGTBJLMA-WCCKRBBISA-N
MW189.25 g/mol
LogP0.61
Rot. Bonds4

About (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol

(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol (PubChem CID 159804103) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
PubChem CID159804103
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
SMILESC=CCCO.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO2.C4H8O/c1-3(2)4(6)5(7)8;1-2-3-4-5/h3-4H,6H2,1-2H3,(H,7,8);2,5H,1,3-4H2/t4-;/m0./s1
InChIKeyNKEATLQGTBJLMA-WCCKRBBISA-N
XLogP0.61
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-methyl-4-pentenoic acid
CID 22465240
(2r,3r)-2-Amino-3-methyl-4-pentenoic acid
CID 94420832
(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
CID 54358626
Hydroxybutenylvaline
CID 129717939
(2S,3r)-(+)-2-amino-3-methylpent-4-enoic acid
CID 10997063
(2S,3S)-2-Amino-3-methylpent-4-enoic acid
CID 11094644
(2S)-2-amino-3-methylbutanoic acid;cyclohexa-1,4-diene
CID 66823821
(2S)-2-amino-3-methylbutanoic acid;prop-1-ene
CID 87124143
(2S)-2-amino-3-methylbutanoic acid;prop-2-en-1-ol
CID 88261046
(2S)-3-methyl-5-oxo-2-(prop-2-enoxyamino)pent-4-enoic acid
CID 88261380
(2S)-2-amino-3-hydroxypropanoic acid;4-methylpent-1-ene
CID 88341791
(2S)-2-amino-3-methylbutanoic acid;octa-1,7-dien-3-ol
CID 88407309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol (CID 159804103) is (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol is C=CCCO.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol?
The InChIKey is NKEATLQGTBJLMA-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C4H8O/c1-3(2)4(6)5(7)8;1-2-3-4-5/h3-4H,6H2,1-2H3,(H,7,8);2,5H,1,3-4H2/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol?
(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol has a molecular weight of 189.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol is sourced from PubChem (CID 159804103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).