(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid

C11H20N2O3S2 — CID 61423138

IUPAC(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S2/c1-17-7-3-9(10(14)15)12-11(16)13-4-2-6-18-8-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyUWLOAPCONNZDAF-VIFPVBQESA-N
MW292.43 g/mol
LogP1.34
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid (PubChem CID 61423138) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
PubChem CID61423138
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC Name(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S2/c1-17-7-3-9(10(14)15)12-11(16)13-4-2-6-18-8-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyUWLOAPCONNZDAF-VIFPVBQESA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
4-methoxy-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 62480080
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891217
(2R)-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891058
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid (CID 61423138) is (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid is CSCC[C@H](NC(=O)N1CCCSCC1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The InChIKey is UWLOAPCONNZDAF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3S2/c1-17-7-3-9(10(14)15)12-11(16)13-4-2-6-18-8-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid has a molecular weight of 292.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 61423138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).