2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid

C11H19NO8S — CID 87925408

IUPAC2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C11H19NO8S/c1-21-3-2-6(11(19)20)12(9(17)7(15)4-13)10(18)8(16)5-14/h6-8,13-16H,2-5H2,1H3,(H,19,20)
InChIKeyBYYVDLMKXWWPBD-UHFFFAOYSA-N
MW325.34 g/mol
LogP-2.75
Rot. Bonds9

About 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid

2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 87925408) has the molecular formula C11H19NO8S and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID87925408
Molecular FormulaC11H19NO8S
Molecular Weight325.34 g/mol
Exact Mass325.08
IUPAC Name2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C11H19NO8S/c1-21-3-2-6(11(19)20)12(9(17)7(15)4-13)10(18)8(16)5-14/h6-8,13-16H,2-5H2,1H3,(H,19,20)
InChIKeyBYYVDLMKXWWPBD-UHFFFAOYSA-N
XLogP-2.75
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-hydroxy-4-methylsulfanylbutanoic acid;manganese
CID 174627815
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
(2S)-2-[[[(1S)-1-carboxyethyl]amino]-formylamino]-4-methylsulfanylbutanoic acid
CID 175795765
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
CID 174703723
2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
CID 174282450
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid (CID 87925408) is 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(C(=O)C(O)CO)C(=O)C(O)CO.
What is the InChIKey of 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BYYVDLMKXWWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO8S/c1-21-3-2-6(11(19)20)12(9(17)7(15)4-13)10(18)8(16)5-14/h6-8,13-16H,2-5H2,1H3,(H,19,20).
What are the key properties of 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid?
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 325.34 g/mol, XLogP of -2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).