(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid

C24H22N2O6S — CID 165468962

IUPAC(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC(C(=O)NC[C@H](O)C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22N2O6S/c27-19(23(29)30)12-25-22(28)21(20-10-5-11-33-20)26-24(31)32-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19,21,27H,12-13H2,(H,25,28)(H,26,31)(H,29,30)/t19-,21?/m0/s1
InChIKeyXXKXSPAAPRUFDG-ZQRQZVKFSA-N
MW466.52 g/mol
LogP2.89
Rot. Bonds8

About (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid (PubChem CID 165468962) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid
PubChem CID165468962
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC(C(=O)NC[C@H](O)C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22N2O6S/c27-19(23(29)30)12-25-22(28)21(20-10-5-11-33-20)26-24(31)32-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19,21,27H,12-13H2,(H,25,28)(H,26,31)(H,29,30)/t19-,21?/m0/s1
InChIKeyXXKXSPAAPRUFDG-ZQRQZVKFSA-N
XLogP2.89
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178194991
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylacetic acid
CID 51441106
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(furan-2-yl)acetic acid
CID 5047789
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(2,6-difluoro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 167727046
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
CID 70650161

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid (CID 165468962) is (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid is O=C(NC(C(=O)NC[C@H](O)C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid?
The InChIKey is XXKXSPAAPRUFDG-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H22N2O6S/c27-19(23(29)30)12-25-22(28)21(20-10-5-11-33-20)26-24(31)32-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19,21,27H,12-13H2,(H,25,28)(H,26,31)(H,29,30)/t19-,21?/m0/s1.
What are the key properties of (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid has a molecular weight of 466.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 165468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).