(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid

C12H21NO3S — CID 110837216

IUPAC(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-8(2)10(12(15)16)13-11(14)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyAAVGUTJDLKOPCB-WPRPVWTQSA-N
MW259.37 g/mol
LogP1.75
Rot. Bonds5

About (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid

(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid (PubChem CID 110837216) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
PubChem CID110837216
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-8(2)10(12(15)16)13-11(14)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
InChIKeyAAVGUTJDLKOPCB-WPRPVWTQSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354
2-(thiane-4-carbonylamino)propanoic acid
CID 119348546
2-[2-(cyclopentanecarbonylamino)propanoylamino]-3-methylpentanoic acid
CID 119212075
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2S,3S)-3-methyl-2-[[(3R)-6-oxopiperidine-3-carbonyl]amino]pentanoic acid
CID 129380712
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid (CID 110837216) is (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCSCC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid?
The InChIKey is AAVGUTJDLKOPCB-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-8(2)10(12(15)16)13-11(14)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 110837216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).