1-hydroxyethyl 2-amino-3-methylbutanoate

C7H15NO3 — CID 87071351

IUPAC1-hydroxyethyl 2-amino-3-methylbutanoate
SMILESCC(O)OC(=O)C(N)C(C)C
InChIInChI=1S/C7H15NO3/c1-4(2)6(8)7(10)11-5(3)9/h4-6,9H,8H2,1-3H3
InChIKeyROUVYHUAHJNDQQ-UHFFFAOYSA-N
MW161.20 g/mol
LogP-0.15
Rot. Bonds3

About 1-hydroxyethyl 2-amino-3-methylbutanoate

1-hydroxyethyl 2-amino-3-methylbutanoate (PubChem CID 87071351) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-hydroxyethyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name1-hydroxyethyl 2-amino-3-methylbutanoate
PubChem CID87071351
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name1-hydroxyethyl 2-amino-3-methylbutanoate
SMILESCC(O)OC(=O)C(N)C(C)C
InChIInChI=1S/C7H15NO3/c1-4(2)6(8)7(10)11-5(3)9/h4-6,9H,8H2,1-3H3
InChIKeyROUVYHUAHJNDQQ-UHFFFAOYSA-N
XLogP-0.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-iodoethyl 2-amino-3-methylbutanoate
CID 122533786
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
iodo 2-amino-3-methylbutanoate
CID 76549706
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 122538818
[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
CID 121405560
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
CID 54205503
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
CID 122661691

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-amino-3-methylbutanoate?
The IUPAC name of 1-hydroxyethyl 2-amino-3-methylbutanoate (CID 87071351) is 1-hydroxyethyl 2-amino-3-methylbutanoate.
What is the SMILES notation for 1-hydroxyethyl 2-amino-3-methylbutanoate?
The canonical SMILES for 1-hydroxyethyl 2-amino-3-methylbutanoate is CC(O)OC(=O)C(N)C(C)C.
What is the InChIKey of 1-hydroxyethyl 2-amino-3-methylbutanoate?
The InChIKey is ROUVYHUAHJNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-4(2)6(8)7(10)11-5(3)9/h4-6,9H,8H2,1-3H3.
What are the key properties of 1-hydroxyethyl 2-amino-3-methylbutanoate?
1-hydroxyethyl 2-amino-3-methylbutanoate has a molecular weight of 161.20 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 87071351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).