ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate

C15H28N2O3S — CID 70220162

IUPACethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate
SMILESCCOC(=O)C(C[C@@H]1CCCS1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C15H28N2O3S/c1-4-20-15(19)13(9-11-6-5-7-21-11)17-14(18)12(16)8-10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18)/t11-,12-,13?/m0/s1
InChIKeyKJEAXGJZWBTGOL-VYAYZGMFSA-N
MW316.47 g/mol
LogP1.69
Rot. Bonds8

About ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate

ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate (PubChem CID 70220162) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate
PubChem CID70220162
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate
SMILESCCOC(=O)C(C[C@@H]1CCCS1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C15H28N2O3S/c1-4-20-15(19)13(9-11-6-5-7-21-11)17-14(18)12(16)8-10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18)/t11-,12-,13?/m0/s1
InChIKeyKJEAXGJZWBTGOL-VYAYZGMFSA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate 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

ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
CID 157337378
ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 135301381
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
(2R)-2-amino-N-(dicyclopropylmethyl)-4-methylpentanamide
CID 103629871
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate
CID 116538199
ethyl 2-[(2-amino-3-methylpentanoyl)amino]-3-pyrrolidin-2-ylpropanoate
CID 75282012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate (CID 70220162) is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate is CCOC(=O)C(C[C@@H]1CCCS1)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate?
The InChIKey is KJEAXGJZWBTGOL-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-4-20-15(19)13(9-11-6-5-7-21-11)17-14(18)12(16)8-10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18)/t11-,12-,13?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate?
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate has a molecular weight of 316.47 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate is sourced from PubChem (CID 70220162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).