(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid

C10H19NO3 — CID 103249081

IUPAC(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid
SMILESCCC(CC)(CO)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-10(4-2,8-12)11-7-5-6-9(13)14/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5+
InChIKeyPBWQJVNJJOVWOW-AATRIKPKSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds7

About (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid

(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid (PubChem CID 103249081) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid
PubChem CID103249081
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid
SMILESCCC(CC)(CO)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-10(4-2,8-12)11-7-5-6-9(13)14/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5+
InChIKeyPBWQJVNJJOVWOW-AATRIKPKSA-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 (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-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

(E)-but-2-enedioic acid;3-(butylamino)-3-ethylpentan-2-ol
CID 157844758
4-[3-(Hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid
CID 76946010
ethyl (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoate
CID 80547491
ethyl (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]but-2-enoate
CID 80547671
ethyl (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoate
CID 80548193
ethyl (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoate
CID 80548225
ethyl (E)-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]but-2-enoate
CID 80548226
(E)-4-(2-methylbutan-2-ylamino)but-2-enoic acid
CID 103230901
(Z)-4-(1-hydroxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103237986
(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid
CID 103238001
4-(1-Hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103238003
4-[(1-Hydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoic acid
CID 103238039

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid (CID 103249081) is (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid is CCC(CC)(CO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid?
The InChIKey is PBWQJVNJJOVWOW-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-10(4-2,8-12)11-7-5-6-9(13)14/h5-6,11-12H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5+.
What are the key properties of (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid?
(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-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 (E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid is sourced from PubChem (CID 103249081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).