4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid

C9H17NO3 — CID 103262223

IUPAC4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CCO
InChIInChI=1S/C9H17NO3/c1-7(5-9(12)13)6-10-8(2)3-4-11/h5,8,10-11H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyBPLZUNCONZCVCZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

About 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid

4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid (PubChem CID 103262223) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
PubChem CID103262223
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CCO
InChIInChI=1S/C9H17NO3/c1-7(5-9(12)13)6-10-8(2)3-4-11/h5,8,10-11H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyBPLZUNCONZCVCZ-UHFFFAOYSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid
CID 103247503
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
2-(4-hydroxybutan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 83176699
N-(4-hydroxybutan-2-yl)acetamide
CID 20609978
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103267776
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
CID 103238692
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid (CID 103262223) is 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)CCO.
What is the InChIKey of 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The InChIKey is BPLZUNCONZCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(5-9(12)13)6-10-8(2)3-4-11/h5,8,10-11H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103262223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).