2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid

C12H22N2O10S2 — CID 90477669

IUPAC2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4?,5-,6+,7+,8-,9+/m0/s1
InChIKeyIQXOUVZUQZFPAW-GJVFTSOGSA-N
MW418.45 g/mol
LogP-4.22
Rot. Bonds13

About 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid (PubChem CID 90477669) has the molecular formula C12H22N2O10S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
PubChem CID90477669
Molecular FormulaC12H22N2O10S2
Molecular Weight418.45 g/mol
Exact Mass418.07
IUPAC Name2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4?,5-,6+,7+,8-,9+/m0/s1
InChIKeyIQXOUVZUQZFPAW-GJVFTSOGSA-N
XLogP-4.22
TPSA230.87 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.45
LogP ≤ 5-4.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
CID 23088926
(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 99948526
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
7-[[2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]carbamoyl]-4-[[5-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-7-carboxy-4-oxo-2-[3-oxo-3-(2,3,4,5,6-pentahydroxyhexylamino)propyl]heptanoyl]amino]-5,10-dioxo-10-(2,3,4,5,6-pentahydroxyhexylamino)decanoic acid
CID 169427433
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
CID 170171957
CID 170171957
2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 54316714
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid (CID 90477669) is 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid is NC(CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid?
The InChIKey is IQXOUVZUQZFPAW-GJVFTSOGSA-N. The full InChI is InChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4?,5-,6+,7+,8-,9+/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid?
2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of -4.22, 13 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 90477669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).