(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid

C11H21NO3 — CID 103267729

IUPAC(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
SMILESCC/C(=C/CNC(CC)CCO)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-9(11(14)15)5-7-12-10(4-2)6-8-13/h5,10,12-13H,3-4,6-8H2,1-2H3,(H,14,15)/b9-5-
InChIKeyXMLJYLGIULXZII-UITAMQMPSA-N
MW215.29 g/mol
LogP1.16
Rot. Bonds8

About (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid

(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid (PubChem CID 103267729) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
PubChem CID103267729
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
SMILESCC/C(=C/CNC(CC)CCO)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-9(11(14)15)5-7-12-10(4-2)6-8-13/h5,10,12-13H,3-4,6-8H2,1-2H3,(H,14,15)/b9-5-
InChIKeyXMLJYLGIULXZII-UITAMQMPSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.16
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)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
CID 106115815
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
5-(1-hydroxypentan-3-ylamino)pentanoic acid
CID 103267708
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid (CID 103267729) is (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid is CC/C(=C/CNC(CC)CCO)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid?
The InChIKey is XMLJYLGIULXZII-UITAMQMPSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-9(11(14)15)5-7-12-10(4-2)6-8-13/h5,10,12-13H,3-4,6-8H2,1-2H3,(H,14,15)/b9-5-.
What are the key properties of (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid?
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid is sourced from PubChem (CID 103267729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).