(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid

C12H23N3O4S — CID 2017769

IUPAC(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-20-9-2-10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyTUVJDAYTBREPCF-JTQLQIEISA-N
MW305.40 g/mol
LogP-0.18
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 2017769) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID2017769
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-20-9-2-10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyTUVJDAYTBREPCF-JTQLQIEISA-N
XLogP-0.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846665
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
2-[(2-morpholin-4-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218493
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62992815
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid (CID 2017769) is (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid is CSCC[C@H](NC(=O)NCCN1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is TUVJDAYTBREPCF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-20-9-2-10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 305.40 g/mol, XLogP of -0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2017769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).