2-(thiophen-2-ylmethylamino)pentanedioic acid

C10H13NO4S — CID 4120536

IUPAC2-(thiophen-2-ylmethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO4S/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyJIWPSAHWRZGJAP-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.16
Rot. Bonds7

About 2-(thiophen-2-ylmethylamino)pentanedioic acid

2-(thiophen-2-ylmethylamino)pentanedioic acid (PubChem CID 4120536) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylamino)pentanedioic acid
PubChem CID4120536
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(thiophen-2-ylmethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCc1cccs1)C(=O)O
InChIInChI=1S/C10H13NO4S/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyJIWPSAHWRZGJAP-UHFFFAOYSA-N
XLogP1.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
CID 106675991
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 61437777
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
(2S)-2-(thiophen-2-ylmethylamino)butanediamide
CID 151018990
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylamino)pentanedioic acid?
The IUPAC name of 2-(thiophen-2-ylmethylamino)pentanedioic acid (CID 4120536) is 2-(thiophen-2-ylmethylamino)pentanedioic acid.
What is the SMILES notation for 2-(thiophen-2-ylmethylamino)pentanedioic acid?
The canonical SMILES for 2-(thiophen-2-ylmethylamino)pentanedioic acid is O=C(O)CCC(NCc1cccs1)C(=O)O.
What is the InChIKey of 2-(thiophen-2-ylmethylamino)pentanedioic acid?
The InChIKey is JIWPSAHWRZGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15).
What are the key properties of 2-(thiophen-2-ylmethylamino)pentanedioic acid?
2-(thiophen-2-ylmethylamino)pentanedioic acid has a molecular weight of 243.28 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylamino)pentanedioic acid is sourced from PubChem (CID 4120536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).