2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid

C10H20N2O3S — CID 61485880

IUPAC2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCCCNC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-2-3-5-12-9(13)7-16-6-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyKKAMHRHTLWYFHE-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.44
Rot. Bonds9

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

2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 61485880) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID61485880
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCCCNC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-2-3-5-12-9(13)7-16-6-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyKKAMHRHTLWYFHE-UHFFFAOYSA-N
XLogP0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.44
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-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60920763
N-butyl-2-octylsulfanylacetamide
CID 4583267
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride
CID 175074984
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 61485880) is 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid is CCCCNC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is KKAMHRHTLWYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-3-5-12-9(13)7-16-6-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 61485880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).