2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

C8H15NO4S — CID 131770418

IUPAC2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1
InChIKeyUFMNJPDGXQPVJM-ZBHICJROSA-N
MW221.28 g/mol
LogP-0.31
Rot. Bonds6

About 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 131770418) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID131770418
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1
InChIKeyUFMNJPDGXQPVJM-ZBHICJROSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 131770418) is 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)[C@H](C)O)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UFMNJPDGXQPVJM-ZBHICJROSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 131770418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).