methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate

C13H19NO3S — CID 46946104

IUPACmethyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-9(2)6-11(13(16)17-3)14-12(15)7-10-4-5-18-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyIZAZFGUKWYDPBV-NSHDSACASA-N
MW269.37 g/mol
LogP1.99
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate (PubChem CID 46946104) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate
PubChem CID46946104
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-9(2)6-11(13(16)17-3)14-12(15)7-10-4-5-18-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyIZAZFGUKWYDPBV-NSHDSACASA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate (CID 46946104) is methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cc1ccsc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate?
The InChIKey is IZAZFGUKWYDPBV-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)6-11(13(16)17-3)14-12(15)7-10-4-5-18-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate has a molecular weight of 269.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(2-thiophen-3-ylacetyl)amino]pentanoate is sourced from PubChem (CID 46946104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).