(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid

C12H18N2O3S — CID 107566202

IUPAC(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-5-10(11(15)16)13-12(17)14(2)8-9-6-4-7-18-9/h4,6-7,10H,3,5,8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyLMQPDMCFKMCRCD-JTQLQIEISA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds6

About (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid

(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid (PubChem CID 107566202) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
PubChem CID107566202
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-5-10(11(15)16)13-12(17)14(2)8-9-6-4-7-18-9/h4,6-7,10H,3,5,8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyLMQPDMCFKMCRCD-JTQLQIEISA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158
(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 61437777
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084411
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid (CID 107566202) is (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid is CCC[C@H](NC(=O)N(C)Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is LMQPDMCFKMCRCD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-5-10(11(15)16)13-12(17)14(2)8-9-6-4-7-18-9/h4,6-7,10H,3,5,8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid?
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 107566202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).