4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid

C9H17NO3 — CID 103238003

IUPAC4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCCC(CO)NCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO3/c1-3-8(6-11)10-5-7(2)4-9(12)13/h4,8,10-11H,3,5-6H2,1-2H3,(H,12,13)
InChIKeyYOCRFUKXPGJUMR-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

About 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid

4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid (PubChem CID 103238003) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
PubChem CID103238003
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCCC(CO)NCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO3/c1-3-8(6-11)10-5-7(2)4-9(12)13/h4,8,10-11H,3,5-6H2,1-2H3,(H,12,13)
InChIKeyYOCRFUKXPGJUMR-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid (CID 103238003) is 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid is CCC(CO)NCC(C)=CC(=O)O.
What is the InChIKey of 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
The InChIKey is YOCRFUKXPGJUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-8(6-11)10-5-7(2)4-9(12)13/h4,8,10-11H,3,5-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid?
4-(1-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-(1-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103238003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).