2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid

C14H21N3O3 — CID 23299305

IUPAC2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid
SMILESCC(N)C(N)(C(=O)O)C(=O)CNCCc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-10(15)14(16,13(19)20)12(18)9-17-8-7-11-5-3-2-4-6-11/h2-6,10,17H,7-9,15-16H2,1H3,(H,19,20)
InChIKeyGJBSEKWPPHDYMD-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.48
Rot. Bonds8

About 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid

2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 23299305) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid
PubChem CID23299305
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid
SMILESCC(N)C(N)(C(=O)O)C(=O)CNCCc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-10(15)14(16,13(19)20)12(18)9-17-8-7-11-5-3-2-4-6-11/h2-6,10,17H,7-9,15-16H2,1H3,(H,19,20)
InChIKeyGJBSEKWPPHDYMD-UHFFFAOYSA-N
XLogP-0.48
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-oxo-5-phenyl-2-propan-2-ylpentanoic acid
CID 150545775
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
N-pentan-3-yl-2-(2-phenylethylamino)acetamide
CID 60671321
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 109000424
2,2-dimethyl-3-(2-phenylethylamino)propanamide
CID 103617251
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
butyl 2-(2-phenylethylamino)acetate
CID 60679601

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid?
The IUPAC name of 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid (CID 23299305) is 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid is CC(N)C(N)(C(=O)O)C(=O)CNCCc1ccccc1.
What is the InChIKey of 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid?
The InChIKey is GJBSEKWPPHDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(15)14(16,13(19)20)12(18)9-17-8-7-11-5-3-2-4-6-11/h2-6,10,17H,7-9,15-16H2,1H3,(H,19,20).
What are the key properties of 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid?
2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-aminoethyl)-3-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 23299305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).