(2-amino-3-hydroxypentan-3-yl) prop-2-enoate

C8H15NO3 — CID 154432849

IUPAC(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CC)C(C)N
InChIInChI=1S/C8H15NO3/c1-4-7(10)12-8(11,5-2)6(3)9/h4,6,11H,1,5,9H2,2-3H3
InChIKeyIYKRMLXSSXCZCX-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.16
Rot. Bonds4

About (2-amino-3-hydroxypentan-3-yl) prop-2-enoate

(2-amino-3-hydroxypentan-3-yl) prop-2-enoate (PubChem CID 154432849) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2-amino-3-hydroxypentan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
PubChem CID154432849
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CC)C(C)N
InChIInChI=1S/C8H15NO3/c1-4-7(10)12-8(11,5-2)6(3)9/h4,6,11H,1,5,9H2,2-3H3
InChIKeyIYKRMLXSSXCZCX-UHFFFAOYSA-N
XLogP0.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
CID 87534109
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
CID 155067802
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
2-(4-ethyl-4-prop-2-enoyloxyhexan-3-yl)oxyethyl prop-2-enoate
CID 150676668
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
3-methylhexan-3-yl prop-2-enoate
CID 87498844
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
(3-ethyl-4-methyloctan-3-yl) prop-2-enoate
CID 164546565

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-hydroxypentan-3-yl) prop-2-enoate?
The IUPAC name of (2-amino-3-hydroxypentan-3-yl) prop-2-enoate (CID 154432849) is (2-amino-3-hydroxypentan-3-yl) prop-2-enoate.
What is the SMILES notation for (2-amino-3-hydroxypentan-3-yl) prop-2-enoate?
The canonical SMILES for (2-amino-3-hydroxypentan-3-yl) prop-2-enoate is C=CC(=O)OC(O)(CC)C(C)N.
What is the InChIKey of (2-amino-3-hydroxypentan-3-yl) prop-2-enoate?
The InChIKey is IYKRMLXSSXCZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-7(10)12-8(11,5-2)6(3)9/h4,6,11H,1,5,9H2,2-3H3.
What are the key properties of (2-amino-3-hydroxypentan-3-yl) prop-2-enoate?
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-hydroxypentan-3-yl) prop-2-enoate is sourced from PubChem (CID 154432849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).