2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

C10H17ClN2O5S2 — CID 60929144

IUPAC2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O
InChIInChI=1S/C10H17ClN2O5S2/c11-6-4-20(17,18)5-8(6)13-9(14)3-19-2-1-7(12)10(15)16/h6-8H,1-5,12H2,(H,13,14)(H,15,16)
InChIKeyVMIPYUDHKBNTLT-UHFFFAOYSA-N
MW344.84 g/mol
LogP-0.96
Rot. Bonds7

About 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60929144) has the molecular formula C10H17ClN2O5S2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60929144
Molecular FormulaC10H17ClN2O5S2
Molecular Weight344.84 g/mol
Exact Mass344.03
IUPAC Name2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O
InChIInChI=1S/C10H17ClN2O5S2/c11-6-4-20(17,18)5-8(6)13-9(14)3-19-2-1-7(12)10(15)16/h6-8H,1-5,12H2,(H,13,14)(H,15,16)
InChIKeyVMIPYUDHKBNTLT-UHFFFAOYSA-N
XLogP-0.96
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
2-(3-aminobutylsulfanyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 66233717
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62370839
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 124931682
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
CID 79173052
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 60929144) is 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is VMIPYUDHKBNTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O5S2/c11-6-4-20(17,18)5-8(6)13-9(14)3-19-2-1-7(12)10(15)16/h6-8H,1-5,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 344.84 g/mol, XLogP of -0.96, 7 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-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).