2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid

C15H22N2O4 — CID 61499719

IUPAC2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid
SMILESCCCC(=O)Nc1ccc(O)c(C(C)NC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-4-5-14(19)17-11-6-7-13(18)12(8-11)9(2)16-10(3)15(20)21/h6-10,16,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyDKXNRBVCCQDLOO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.25
Rot. Bonds7

About 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid

2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid (PubChem CID 61499719) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid
PubChem CID61499719
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid
SMILESCCCC(=O)Nc1ccc(O)c(C(C)NC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-4-5-14(19)17-11-6-7-13(18)12(8-11)9(2)16-10(3)15(20)21/h6-10,16,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyDKXNRBVCCQDLOO-UHFFFAOYSA-N
XLogP2.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-3-[1-(pent-4-en-2-ylamino)ethyl]phenyl]butanamide
CID 104583219
N-[4-hydroxy-3-[1-(methoxyamino)ethyl]phenyl]butanamide
CID 82707355
N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide
CID 79091683
N-[4-hydroxy-3-[1-(2-methylbutan-2-ylamino)ethyl]phenyl]butanamide
CID 43824468
2-[1-(2-hydroxyphenyl)ethylamino]propanoic acid
CID 61499506
N-(3-formyl-4-hydroxyphenyl)butanamide
CID 174392069
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[4-(butan-2-ylamino)phenyl]butanamide
CID 112980445
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid?
The IUPAC name of 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid (CID 61499719) is 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid?
The canonical SMILES for 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid is CCCC(=O)Nc1ccc(O)c(C(C)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid?
The InChIKey is DKXNRBVCCQDLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-5-14(19)17-11-6-7-13(18)12(8-11)9(2)16-10(3)15(20)21/h6-10,16,18H,4-5H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid?
2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid is sourced from PubChem (CID 61499719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).