methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate

C13H20N2O3S — CID 663927

IUPACmethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-4-9(2)11(12(16)18-3)15-13(17)14-8-10-6-5-7-19-10/h5-7,9,11H,4,8H2,1-3H3,(H2,14,15,17)/t9?,11-/m0/s1
InChIKeyDYMBGNUNNYNDTO-UMJHXOGRSA-N
MW284.38 g/mol
LogP2.13
Rot. Bonds6

About methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate

methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate (PubChem CID 663927) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate
PubChem CID663927
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-4-9(2)11(12(16)18-3)15-13(17)14-8-10-6-5-7-19-10/h5-7,9,11H,4,8H2,1-3H3,(H2,14,15,17)/t9?,11-/m0/s1
InChIKeyDYMBGNUNNYNDTO-UMJHXOGRSA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-(carbamoylamino)propanoate
CID 2448225
Methyl 4-methyl-2-(2-thienylcarbonylamino)pentanoate
CID 2916225
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-methioninate
CID 663481
(S)-3-Phenyl-2-(3-thiophen-2-ylmethyl-ureido)-propionic acid methyl ester
CID 2010505
methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 22212225
propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853725
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853741
(2S,3R)-3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoic acid
CID 664318

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate (CID 663927) is methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate is CCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate?
The InChIKey is DYMBGNUNNYNDTO-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9(2)11(12(16)18-3)15-13(17)14-8-10-6-5-7-19-10/h5-7,9,11H,4,8H2,1-3H3,(H2,14,15,17)/t9?,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate?
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate has a molecular weight of 284.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)pentanoate is sourced from PubChem (CID 663927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).