2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid

C6H11ClN2O4S2 — CID 21490626

IUPAC2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSCC(NCl)C(=O)O)C(=O)O
InChIInChI=1S/C6H11ClN2O4S2/c7-9-4(6(12)13)2-15-14-1-3(8)5(10)11/h3-4,9H,1-2,8H2,(H,10,11)(H,12,13)
InChIKeyFGBFBQULHKUDQV-UHFFFAOYSA-N
MW274.75 g/mol
LogP-0.02
Rot. Bonds8

About 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid

2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid (PubChem CID 21490626) has the molecular formula C6H11ClN2O4S2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
PubChem CID21490626
Molecular FormulaC6H11ClN2O4S2
Molecular Weight274.75 g/mol
Exact Mass273.98
IUPAC Name2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSCC(NCl)C(=O)O)C(=O)O
InChIInChI=1S/C6H11ClN2O4S2/c7-9-4(6(12)13)2-15-14-1-3(8)5(10)11/h3-4,9H,1-2,8H2,(H,10,11)(H,12,13)
InChIKeyFGBFBQULHKUDQV-UHFFFAOYSA-N
XLogP-0.02
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
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
CID 170171957
CID 170171957
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid (CID 21490626) is 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid is NC(CSSCC(NCl)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is FGBFBQULHKUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O4S2/c7-9-4(6(12)13)2-15-14-1-3(8)5(10)11/h3-4,9H,1-2,8H2,(H,10,11)(H,12,13).
What are the key properties of 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid?
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 274.75 g/mol, XLogP of -0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 21490626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).