(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid

C8H15NO3 — CID 103238001

IUPAC(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid
SMILESCCC(CO)NC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-2-7(6-10)9-5-3-4-8(11)12/h3-4,7,9-10H,2,5-6H2,1H3,(H,11,12)/b4-3+
InChIKeyZCMRGENTKHTHPR-ONEGZZNKSA-N
MW173.21 g/mol
LogP-0.01
Rot. Bonds6

About (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid

(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid (PubChem CID 103238001) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid
PubChem CID103238001
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid
SMILESCCC(CO)NC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-2-7(6-10)9-5-3-4-8(11)12/h3-4,7,9-10H,2,5-6H2,1H3,(H,11,12)/b4-3+
InChIKeyZCMRGENTKHTHPR-ONEGZZNKSA-N
XLogP-0.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.01
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 (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid (CID 103238001) is (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid is CCC(CO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid?
The InChIKey is ZCMRGENTKHTHPR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-7(6-10)9-5-3-4-8(11)12/h3-4,7,9-10H,2,5-6H2,1H3,(H,11,12)/b4-3+.
What are the key properties of (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid?
(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103238001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).