(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid

C13H18N2O5S — CID 61437777

IUPAC(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
SMILESCCN(Cc1cccs1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-2-15(8-9-4-3-7-21-9)13(20)14-10(12(18)19)5-6-11(16)17/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyWXILWHVUNAEBRT-JTQLQIEISA-N
MW314.36 g/mol
LogP1.60
Rot. Bonds8

About (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid

(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid (PubChem CID 61437777) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
PubChem CID61437777
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
SMILESCCN(Cc1cccs1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-2-15(8-9-4-3-7-21-9)13(20)14-10(12(18)19)5-6-11(16)17/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyWXILWHVUNAEBRT-JTQLQIEISA-N
XLogP1.60
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084411
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
5-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966393
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
N-ethyl-2-methyl-3-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 79201660
2-[[ethyl(phenyl)carbamoyl]amino]pentanedioic acid
CID 61191995
3-[cyclopropyl-[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61437782
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2S)-5-amino-2-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61420678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid (CID 61437777) is (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid is CCN(Cc1cccs1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid?
The InChIKey is WXILWHVUNAEBRT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-15(8-9-4-3-7-21-9)13(20)14-10(12(18)19)5-6-11(16)17/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid?
(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid has a molecular weight of 314.36 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 61437777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).