(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C12H18N2O4S — CID 93031307

IUPAC(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC[C@@H](N)C(=O)O)o1
InChIInChI=1S/C12H18N2O4S/c1-8-3-4-9(18-8)5-14(2)11(15)7-19-6-10(13)12(16)17/h3-4,10H,5-7,13H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyHZEXXGKCYPNWML-SNVBAGLBSA-N
MW286.35 g/mol
LogP0.69
Rot. Bonds7

About (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93031307) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93031307
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC[C@@H](N)C(=O)O)o1
InChIInChI=1S/C12H18N2O4S/c1-8-3-4-9(18-8)5-14(2)11(15)7-19-6-10(13)12(16)17/h3-4,10H,5-7,13H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyHZEXXGKCYPNWML-SNVBAGLBSA-N
XLogP0.69
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137138
2-(2-amino-4-methylphenyl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 43302500
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 60666714
(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 83195169
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 43650292
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 93031307) is (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1ccc(CN(C)C(=O)CSC[C@@H](N)C(=O)O)o1.
What is the InChIKey of (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HZEXXGKCYPNWML-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-3-4-9(18-8)5-14(2)11(15)7-19-6-10(13)12(16)17/h3-4,10H,5-7,13H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93031307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).