(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid

C10H19NO3 — CID 106190796

IUPAC(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid
SMILESCC(C)(O)C(C)(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-9(2,10(3,4)14)11-7-5-6-8(12)13/h5-6,11,14H,7H2,1-4H3,(H,12,13)/b6-5+
InChIKeyUPPYVQOJEFSXHO-AATRIKPKSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds5

About (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid

(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 106190796) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid
PubChem CID106190796
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid
SMILESCC(C)(O)C(C)(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-9(2,10(3,4)14)11-7-5-6-8(12)13/h5-6,11,14H,7H2,1-4H3,(H,12,13)/b6-5+
InChIKeyUPPYVQOJEFSXHO-AATRIKPKSA-N
XLogP0.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid
CID 106351023
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]prop-2-enoic acid
CID 106190806
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-(tert-butylamino)-N,N-dimethylbut-2-enamide
CID 134295928
(E)-pent-2-enoic acid
CID 638122
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
3-carboxyprop-2-enyl(dimethyl)azanium
CID 147981212
(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
CID 103261688

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid (CID 106190796) is (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid is CC(C)(O)C(C)(C)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is UPPYVQOJEFSXHO-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9(2,10(3,4)14)11-7-5-6-8(12)13/h5-6,11,14H,7H2,1-4H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid?
(E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 106190796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).