3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid

C16H24N2O3 — CID 63323741

IUPAC3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)CCC(N)c1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-18(12(2)11-16(20)21)15(19)10-9-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11,17H2,1-2H3,(H,20,21)
InChIKeyOOYQOBSIEFXKRY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.18
Rot. Bonds8

About 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid

3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid (PubChem CID 63323741) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
PubChem CID63323741
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)CCC(N)c1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-18(12(2)11-16(20)21)15(19)10-9-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11,17H2,1-2H3,(H,20,21)
InChIKeyOOYQOBSIEFXKRY-UHFFFAOYSA-N
XLogP2.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-amino-4-phenylbutanoyl)-ethylamino]acetic acid
CID 63324134
3-amino-N-ethyl-3-phenyl-N-propan-2-ylpropanamide;hydrochloride
CID 119949409
4-amino-N-(3-hydroxypropyl)-4-phenyl-N-propan-2-ylbutanamide
CID 63324041
1-amino-5-methyl-1-phenylheptan-4-one
CID 116570769
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
(2R)-2-amino-N-ethyl-2-phenyl-N-propan-2-ylacetamide
CID 61156565
2-[(3-amino-3-phenylpropanoyl)-propan-2-ylamino]acetic acid
CID 61160864
4-amino-N-(2-ethoxyethyl)-N-ethyl-4-phenylbutanamide
CID 63691274
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 119950245
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
3-[ethyl-[2-(2-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822098
3-[4-aminobutanoyl(ethyl)amino]butanoic acid
CID 62826769

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid (CID 63323741) is 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid is CCN(C(=O)CCC(N)c1ccccc1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid?
The InChIKey is OOYQOBSIEFXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-18(12(2)11-16(20)21)15(19)10-9-14(17)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11,17H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid?
3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid is sourced from PubChem (CID 63323741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).