4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid

C10H19NO3 — CID 103259051

IUPAC4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CCCO
InChIInChI=1S/C10H19NO3/c1-8(6-10(13)14)7-11-9(2)4-3-5-12/h6,9,11-12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyRQIJOFCDCQNJBX-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds7

About 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid

4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid (PubChem CID 103259051) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid
PubChem CID103259051
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CCCO
InChIInChI=1S/C10H19NO3/c1-8(6-10(13)14)7-11-9(2)4-3-5-12/h6,9,11-12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyRQIJOFCDCQNJBX-UHFFFAOYSA-N
XLogP0.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Hydroxypentan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 80300771
ethyl (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoate
CID 80549600
4-(Butan-2-ylamino)-3-methylbut-2-enoic acid
CID 103230991
(Z)-2-methyl-4-(pentan-3-ylamino)but-2-enoic acid
CID 103231095
3-Methyl-4-(pentan-3-ylamino)but-2-enoic acid
CID 103231108
(Z)-2-methyl-4-(pentan-2-ylamino)but-2-enoic acid
CID 103231784
3-Methyl-4-(pentan-2-ylamino)but-2-enoic acid
CID 103231799
(Z)-4-(1-hydroxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103237986
4-(1-Hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238003
4-[(1-Hydroxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103238057
4-(3-Hydroxypropylamino)-3-methylbut-2-enoic acid
CID 103238193
4-(1-Hydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238288

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid (CID 103259051) is 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)CCCO.
What is the InChIKey of 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid?
The InChIKey is RQIJOFCDCQNJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(6-10(13)14)7-11-9(2)4-3-5-12/h6,9,11-12H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid?
4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103259051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).