(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid

C18H27NO3S2 — CID 158339018

IUPAC(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)CCCC(=S)CCCc1cccs1
InChIInChI=1S/C18H27NO3S2/c1-13(2)17(18(21)22)19(3)16(20)11-5-8-14(23)7-4-9-15-10-6-12-24-15/h6,10,12-13,17H,4-5,7-9,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyGQXYELLDEHRIHP-KRWDZBQOSA-N
MW369.55 g/mol
LogP4.18
Rot. Bonds11

About (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid

(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid (PubChem CID 158339018) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid
PubChem CID158339018
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC Name(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)CCCC(=S)CCCc1cccs1
InChIInChI=1S/C18H27NO3S2/c1-13(2)17(18(21)22)19(3)16(20)11-5-8-14(23)7-4-9-15-10-6-12-24-15/h6,10,12-13,17H,4-5,7-9,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyGQXYELLDEHRIHP-KRWDZBQOSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-methyl-4-thiophen-2-ylbutanamide
CID 78854172
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 43527695
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 134054458
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
2-[2-methylpropyl(4-thiophen-2-ylbutanoyl)amino]acetic acid
CID 55135864
2-[cyclopropyl(6-thiophen-2-ylhexanoyl)amino]propanoic acid
CID 119203403
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 120540062
4-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 43527540
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-thiophen-2-ylbutanamide
CID 79652321
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid (CID 158339018) is (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)CCCC(=S)CCCc1cccs1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid?
The InChIKey is GQXYELLDEHRIHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-13(2)17(18(21)22)19(3)16(20)11-5-8-14(23)7-4-9-15-10-6-12-24-15/h6,10,12-13,17H,4-5,7-9,11H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid has a molecular weight of 369.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid is sourced from PubChem (CID 158339018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).