2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid

C15H22N2O3 — CID 114927997

IUPAC2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(N)CCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-10-17(11-14(18)19)15(20)13(16)9-8-12-6-4-3-5-7-12/h3-7,13H,2,8-11,16H2,1H3,(H,18,19)
InChIKeyXJDBFZHTPAFJIO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.27
Rot. Bonds8

About 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid

2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid (PubChem CID 114927997) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid
PubChem CID114927997
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(N)CCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-10-17(11-14(18)19)15(20)13(16)9-8-12-6-4-3-5-7-12/h3-7,13H,2,8-11,16H2,1H3,(H,18,19)
InChIKeyXJDBFZHTPAFJIO-UHFFFAOYSA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-amino-4-phenylbutanoyl]-ethylamino]acetic acid
CID 104984270
(2S)-2-amino-4-phenyl-N-propan-2-yl-N-propylbutanamide
CID 104983873
(2S)-2-amino-N-ethyl-N-(2-methylprop-2-enyl)-4-phenylbutanamide
CID 104983828
2-amino-N-benzyl-N-(2-phenylethyl)pentanamide
CID 119264050
2-amino-N-butyl-N-methyl-4-phenylbutanamide
CID 114924840
(2S)-2-amino-N-ethyl-N-(2-ethylbutyl)-4-phenylbutanamide
CID 104983957
2-amino-3-phenyl-N,N-dipropylpropanamide;hydrochloride
CID 56831878
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
2-[2-methylbutanoyl(2-phenylethyl)amino]acetic acid
CID 119347264
(2S)-2-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-phenylbutanamide
CID 104984805
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid (CID 114927997) is 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C(N)CCc1ccccc1.
What is the InChIKey of 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid?
The InChIKey is XJDBFZHTPAFJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-10-17(11-14(18)19)15(20)13(16)9-8-12-6-4-3-5-7-12/h3-7,13H,2,8-11,16H2,1H3,(H,18,19).
What are the key properties of 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid?
2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-phenylbutanoyl)-propylamino]acetic acid is sourced from PubChem (CID 114927997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).