CID 170171957

C8H16N2O5S4 — CID 170171957

IUPAC—
SMILESCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.SS
InChIInChI=1S/C8H14N2O5S2.H2S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13;1-2/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);1-2H/t5-,6-;/m0./s1
InChIKeyNBMZXIVBDRGISH-GEMLJDPKSA-N
MW348.49 g/mol
LogP0.13
Rot. Bonds8

About CID 170171957

CID 170171957 (PubChem CID 170171957) has the molecular formula C8H16N2O5S4 and a molecular weight of 348.49 g/mol.

Molecular Properties

Compound NameCID 170171957
PubChem CID170171957
Molecular FormulaC8H16N2O5S4
Molecular Weight348.49 g/mol
Exact Mass347.99
IUPAC Name—
SMILESCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.SS
InChIInChI=1S/C8H14N2O5S2.H2S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13;1-2/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);1-2H/t5-,6-;/m0./s1
InChIKeyNBMZXIVBDRGISH-GEMLJDPKSA-N
XLogP0.13
TPSA129.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 174450723
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913

Frequently Asked Questions

What is the IUPAC name of CID 170171957?
The IUPAC name of CID 170171957 (CID 170171957) is not available.
What is the SMILES notation for CID 170171957?
The canonical SMILES for CID 170171957 is CC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.SS.
What is the InChIKey of CID 170171957?
The InChIKey is NBMZXIVBDRGISH-GEMLJDPKSA-N. The full InChI is InChI=1S/C8H14N2O5S2.H2S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13;1-2/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);1-2H/t5-,6-;/m0./s1.
What are the key properties of CID 170171957?
CID 170171957 has a molecular weight of 348.49 g/mol, XLogP of 0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170171957 is sourced from PubChem (CID 170171957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).