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

C8H14N2O5S — CID 60930239

IUPAC2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCOC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-15-8(14)10-6(11)4-16-3-2-5(9)7(12)13/h5H,2-4,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyZWNCWKZATIIKFS-UHFFFAOYSA-N
MW250.28 g/mol
LogP-0.60
Rot. Bonds6

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

2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60930239) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60930239
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCOC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-15-8(14)10-6(11)4-16-3-2-5(9)7(12)13/h5H,2-4,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyZWNCWKZATIIKFS-UHFFFAOYSA-N
XLogP-0.60
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.60
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
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 54933807
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60920763
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 60930239) is 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid is COC(=O)NC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is ZWNCWKZATIIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-15-8(14)10-6(11)4-16-3-2-5(9)7(12)13/h5H,2-4,9H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 250.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60930239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).