(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid

C13H18N2O5S — CID 106005543

IUPAC(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
SMILESCCc1ccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C13H18N2O5S/c1-2-8-3-4-9(21-8)7-14-13(20)15-10(12(18)19)5-6-11(16)17/h3-4,10H,2,5-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyDMABUQCSCSSBBV-JTQLQIEISA-N
MW314.36 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid

(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid (PubChem CID 106005543) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
PubChem CID106005543
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
SMILESCCc1ccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C13H18N2O5S/c1-2-8-3-4-9(21-8)7-14-13(20)15-10(12(18)19)5-6-11(16)17/h3-4,10H,2,5-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyDMABUQCSCSSBBV-JTQLQIEISA-N
XLogP1.43
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
(2S)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106374550
1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111454522
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
(2R)-2-[(5-ethylthiophene-2-carbonyl)amino]hexanedioic acid
CID 107831637
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid (CID 106005543) is (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid is CCc1ccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid?
The InChIKey is DMABUQCSCSSBBV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-8-3-4-9(21-8)7-14-13(20)15-10(12(18)19)5-6-11(16)17/h3-4,10H,2,5-7H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid?
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid has a molecular weight of 314.36 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 106005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).