2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C15H22N2O3S — CID 60929403

IUPAC2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-17(10-12-6-4-3-5-7-12)14(18)11-21-9-8-13(16)15(19)20/h3-7,13H,2,8-11,16H2,1H3,(H,19,20)
InChIKeyBMKFQAUCFVYSMM-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.57
Rot. Bonds9

About 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60929403) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60929403
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-17(10-12-6-4-3-5-7-12)14(18)11-21-9-8-13(16)15(19)20/h3-7,13H,2,8-11,16H2,1H3,(H,19,20)
InChIKeyBMKFQAUCFVYSMM-UHFFFAOYSA-N
XLogP1.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethylsulfanyl)-N-benzyl-N-ethylacetamide
CID 43249408
(2S)-2-amino-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119304508
2-amino-5-(dibenzylamino)-5-oxopentanoic acid
CID 69304908
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39076015
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 2361989
1-[2-[benzyl(ethyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032577
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 60929403) is 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid is CCN(Cc1ccccc1)C(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is BMKFQAUCFVYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-17(10-12-6-4-3-5-7-12)14(18)11-21-9-8-13(16)15(19)20/h3-7,13H,2,8-11,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).