3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid

C11H16NO6PS — CID 70067523

IUPAC3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1cccs1)CP(=O)(O)O
InChIInChI=1S/C11H16NO6PS/c13-10(14)3-4-12-11(15)8(7-19(16,17)18)6-9-2-1-5-20-9/h1-2,5,8H,3-4,6-7H2,(H,12,15)(H,13,14)(H2,16,17,18)
InChIKeyFYTQPNSHQLSFTC-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.68
Rot. Bonds8

About 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid

3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid (PubChem CID 70067523) has the molecular formula C11H16NO6PS and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid
PubChem CID70067523
Molecular FormulaC11H16NO6PS
Molecular Weight321.29 g/mol
Exact Mass321.04
IUPAC Name3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1cccs1)CP(=O)(O)O
InChIInChI=1S/C11H16NO6PS/c13-10(14)3-4-12-11(15)8(7-19(16,17)18)6-9-2-1-5-20-9/h1-2,5,8H,3-4,6-7H2,(H,12,15)(H,13,14)(H2,16,17,18)
InChIKeyFYTQPNSHQLSFTC-UHFFFAOYSA-N
XLogP0.68
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
2-(furan-2-ylmethyl)-3-thiophen-2-ylpropanoic acid
CID 15571614
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid (CID 70067523) is 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid is O=C(O)CCNC(=O)C(Cc1cccs1)CP(=O)(O)O.
What is the InChIKey of 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
The InChIKey is FYTQPNSHQLSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO6PS/c13-10(14)3-4-12-11(15)8(7-19(16,17)18)6-9-2-1-5-20-9/h1-2,5,8H,3-4,6-7H2,(H,12,15)(H,13,14)(H2,16,17,18).
What are the key properties of 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid?
3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid has a molecular weight of 321.29 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 70067523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).