2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C12H22N2O5S — CID 60920763

IUPAC2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOC(=O)CCCNC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-19-11(16)4-3-6-14-10(15)8-20-7-5-9(13)12(17)18/h9H,2-8,13H2,1H3,(H,14,15)(H,17,18)
InChIKeyWVXSJCGDCCGROW-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.02
Rot. Bonds11

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

2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60920763) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60920763
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOC(=O)CCCNC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-19-11(16)4-3-6-14-10(15)8-20-7-5-9(13)12(17)18/h9H,2-8,13H2,1H3,(H,14,15)(H,17,18)
InChIKeyWVXSJCGDCCGROW-UHFFFAOYSA-N
XLogP-0.02
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
CID 60625559
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
ethyl 4-[[2-[3-(1-aminoethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 103976239
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-[[2-[(3S)-3-methylpiperazin-1-yl]acetyl]amino]butanoate
CID 104976711
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 60920763) is 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid is CCOC(=O)CCCNC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is WVXSJCGDCCGROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-19-11(16)4-3-6-14-10(15)8-20-7-5-9(13)12(17)18/h9H,2-8,13H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60920763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).