(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid

C13H24N2O3S — CID 80612091

IUPAC(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCCCS1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-6-4-5-7-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10?,11-/m0/s1
InChIKeyJQIBWCZYGVPOKA-JRUYECLLSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 80612091) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
PubChem CID80612091
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCCCS1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-6-4-5-7-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10?,11-/m0/s1
InChIKeyJQIBWCZYGVPOKA-JRUYECLLSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741
(2S)-3-methyl-2-[(2-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 107419825
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586596
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80612503
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid (CID 80612091) is (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCC1CCCCS1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is JQIBWCZYGVPOKA-JRUYECLLSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-6-4-5-7-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 80612091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).