(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid

C9H17NO3 — CID 103259049

IUPAC(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid
SMILESCC(CCCO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-8(4-3-7-11)10-6-2-5-9(12)13/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,12,13)/b5-2+
InChIKeyZDWMXQGNDNXYQA-GORDUTHDSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds7

About (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid

(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid (PubChem CID 103259049) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid
PubChem CID103259049
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid
SMILESCC(CCCO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-8(4-3-7-11)10-6-2-5-9(12)13/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,12,13)/b5-2+
InChIKeyZDWMXQGNDNXYQA-GORDUTHDSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

(6R)-6-(ethylamino)-7-hydroxyhept-2-enoic acid
CID 173065894
3-(4-aminobutylamino)propan-1-ol;(E)-but-2-enoic acid
CID 173173684
4-(5-Hydroxypentan-2-ylamino)-4-oxobut-2-enoic acid
CID 80301169
ethyl (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoate
CID 80549600
(E)-4-(pentan-3-ylamino)but-2-enoic acid
CID 103231106
(E)-4-(pentan-2-ylamino)but-2-enoic acid
CID 103231797
(E)-4-(1-hydroxybutan-2-ylamino)but-2-enoic acid
CID 103238001
(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid
CID 103243022
(E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoic acid
CID 103243035
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103243037
(E)-4-(4-methoxybutylamino)but-2-enoic acid
CID 103244318
(E)-4-(hexan-2-ylamino)but-2-enoic acid
CID 103248350

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid (CID 103259049) is (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid is CC(CCCO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid?
The InChIKey is ZDWMXQGNDNXYQA-GORDUTHDSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(4-3-7-11)10-6-2-5-9(12)13/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,12,13)/b5-2+.
What are the key properties of (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid?
(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103259049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).