2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid

C14H20N2O3S — CID 60920875

IUPAC2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(NC(=O)CSCCC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-10(11-5-3-2-4-6-11)16-13(17)9-20-8-7-12(15)14(18)19/h2-6,10,12H,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBIZRUGVNCVYJHC-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.40
Rot. Bonds8

About 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid

2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid (PubChem CID 60920875) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
PubChem CID60920875
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(NC(=O)CSCCC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-10(11-5-3-2-4-6-11)16-13(17)9-20-8-7-12(15)14(18)19/h2-6,10,12H,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBIZRUGVNCVYJHC-UHFFFAOYSA-N
XLogP1.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994
2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
CID 43237479
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
N-[1-(4-fluorophenyl)ethyl]-2-(3-phenylpropylsulfanyl)acetamide
CID 47005981
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid (CID 60920875) is 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid is CC(NC(=O)CSCCC(N)C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is BIZRUGVNCVYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(11-5-3-2-4-6-11)16-13(17)9-20-8-7-12(15)14(18)19/h2-6,10,12H,7-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid?
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).