2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

C14H20N2O8S2 — CID 88701068

IUPAC2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC=CCOC(=O)N(C(=O)OCC=C)[C@@H](CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N2O8S2/c1-3-5-23-13(21)16(14(22)24-6-4-2)10(12(19)20)8-26-25-7-9(15)11(17)18/h3-4,9-10H,1-2,5-8,15H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyIBJSEBOEKOVZPZ-AXDSSHIGSA-N
MW408.45 g/mol
LogP1.18
Rot. Bonds12

About 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 88701068) has the molecular formula C14H20N2O8S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID88701068
Molecular FormulaC14H20N2O8S2
Molecular Weight408.45 g/mol
Exact Mass408.07
IUPAC Name2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESC=CCOC(=O)N(C(=O)OCC=C)[C@@H](CSSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N2O8S2/c1-3-5-23-13(21)16(14(22)24-6-4-2)10(12(19)20)8-26-25-7-9(15)11(17)18/h3-4,9-10H,1-2,5-8,15H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyIBJSEBOEKOVZPZ-AXDSSHIGSA-N
XLogP1.18
TPSA156.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[(2R)-2-carboxy-2-[di(prop-2-enoyl)amino]ethyl]disulfanyl]propanoic acid
CID 88925480
(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
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
CID 87270826
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
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
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 88701068) is 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is C=CCOC(=O)N(C(=O)OCC=C)[C@@H](CSSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is IBJSEBOEKOVZPZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H20N2O8S2/c1-3-5-23-13(21)16(14(22)24-6-4-2)10(12(19)20)8-26-25-7-9(15)11(17)18/h3-4,9-10H,1-2,5-8,15H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-[bis(prop-2-enoxycarbonyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 88701068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).