methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate

C14H22N2O3S — CID 103254230

IUPACmethyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate
SMILESCOC(=O)C(CNC(C)Cc1ccc(C)s1)NC(C)=O
InChIInChI=1S/C14H22N2O3S/c1-9(7-12-6-5-10(2)20-12)15-8-13(14(18)19-4)16-11(3)17/h5-6,9,13,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyPWVMQLRZORFFPD-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.25
Rot. Bonds7

About methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate

methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate (PubChem CID 103254230) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate
PubChem CID103254230
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate
SMILESCOC(=O)C(CNC(C)Cc1ccc(C)s1)NC(C)=O
InChIInChI=1S/C14H22N2O3S/c1-9(7-12-6-5-10(2)20-12)15-8-13(14(18)19-4)16-11(3)17/h5-6,9,13,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyPWVMQLRZORFFPD-UHFFFAOYSA-N
XLogP1.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate
CID 113292625
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
CID 103246488
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
methyl 2-benzamido-3-(5-methylthiophen-2-yl)propanoate
CID 139762755
(2S)-2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propanamide;hydrochloride
CID 119330928
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
methyl 2-acetamido-3-(1-cyclopropylpropan-2-ylamino)propanoate
CID 103251173
(2R)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pentanamide
CID 104903571
methyl 2-acetamido-3-(1-phenylpropylamino)propanoate
CID 103248077
methyl 2-acetamido-3-[1-(2,5-dimethylfuran-3-yl)ethylamino]propanoate
CID 103246122
methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 106036862

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate (CID 103254230) is methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate is COC(=O)C(CNC(C)Cc1ccc(C)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate?
The InChIKey is PWVMQLRZORFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(7-12-6-5-10(2)20-12)15-8-13(14(18)19-4)16-11(3)17/h5-6,9,13,15H,7-8H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate?
methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate has a molecular weight of 298.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate is sourced from PubChem (CID 103254230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).