(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid

C12H22N2O3S — CID 61423283

IUPAC(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-9(2)10(11(15)16)13-12(17)14-5-4-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyICPRUOOOOONIEN-AXDSSHIGSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds4

About (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid

(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid (PubChem CID 61423283) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
PubChem CID61423283
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-9(2)10(11(15)16)13-12(17)14-5-4-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyICPRUOOOOONIEN-AXDSSHIGSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61402964
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
(2S,3S)-3-methyl-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]pentanoic acid
CID 62992431
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
2-[(3-methoxypiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 102963015
(2S)-3-methyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 61440255

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid (CID 61423283) is (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid is CCC(C)[C@H](NC(=O)N1CCCSCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid?
The InChIKey is ICPRUOOOOONIEN-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-9(2)10(11(15)16)13-12(17)14-5-4-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid?
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 61423283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).