(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid

C13H25NO3 — CID 106115815

IUPAC(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
SMILESCCCC(CCO)CNC/C=C(/CC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-11(7-9-15)10-14-8-6-12(4-2)13(16)17/h6,11,14-15H,3-5,7-10H2,1-2H3,(H,16,17)/b12-6-
InChIKeyPSXNRFHKDWLWTF-SDQBBNPISA-N
MW243.35 g/mol
LogP1.80
Rot. Bonds10

About (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid

(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid (PubChem CID 106115815) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
PubChem CID106115815
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
SMILESCCCC(CCO)CNC/C=C(/CC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-11(7-9-15)10-14-8-6-12(4-2)13(16)17/h6,11,14-15H,3-5,7-10H2,1-2H3,(H,16,17)/b12-6-
InChIKeyPSXNRFHKDWLWTF-SDQBBNPISA-N
XLogP1.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
N-[2-[2-(2-hydroxyethyl)pentylamino]ethyl]acetamide
CID 106115320
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
2-[2-(2-hydroxyethyl)pentylamino]-N-phenylacetamide
CID 106115428
3-[(4-methoxybutylamino)methyl]hexan-1-ol
CID 106115290
3-[(prop-2-ynylamino)methyl]hexan-1-ol
CID 106114791
3-[(3-methylsulfonylpropylamino)methyl]hexan-1-ol
CID 106115414
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103708339

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid (CID 106115815) is (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid is CCCC(CCO)CNC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid?
The InChIKey is PSXNRFHKDWLWTF-SDQBBNPISA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-11(7-9-15)10-14-8-6-12(4-2)13(16)17/h6,11,14-15H,3-5,7-10H2,1-2H3,(H,16,17)/b12-6-.
What are the key properties of (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid is sourced from PubChem (CID 106115815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).