(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid

C13H23NO3S — CID 83145180

IUPAC(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CC1CCSCC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-9(2)12(13(16)17)14-11(15)8-10-4-6-18-7-5-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,12-/m0/s1
InChIKeyHBJIHJDFPZOEQB-ACGXKRRESA-N
MW273.40 g/mol
LogP2.14
Rot. Bonds6

About (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid

(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid (PubChem CID 83145180) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
PubChem CID83145180
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CC1CCSCC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-9(2)12(13(16)17)14-11(15)8-10-4-6-18-7-5-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,12-/m0/s1
InChIKeyHBJIHJDFPZOEQB-ACGXKRRESA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
CID 119194038
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid (CID 83145180) is (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)CC1CCSCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid?
The InChIKey is HBJIHJDFPZOEQB-ACGXKRRESA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-9(2)12(13(16)17)14-11(15)8-10-4-6-18-7-5-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 83145180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).