6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid

C18H19NO5S — CID 103819688

IUPAC6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
SMILESO=C(NC(CCCC(=O)c1cccs1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-15(16-10-5-11-25-16)9-4-8-14(17(21)22)19-18(23)24-12-13-6-2-1-3-7-13/h1-3,5-7,10-11,14H,4,8-9,12H2,(H,19,23)(H,21,22)
InChIKeyXPPTUOOFFNMWRB-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.48
Rot. Bonds9

About 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid

6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid (PubChem CID 103819688) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid.

Molecular Properties

Compound Name6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
PubChem CID103819688
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
SMILESO=C(NC(CCCC(=O)c1cccs1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-15(16-10-5-11-25-16)9-4-8-14(17(21)22)19-18(23)24-12-13-6-2-1-3-7-13/h1-3,5-7,10-11,14H,4,8-9,12H2,(H,19,23)(H,21,22)
InChIKeyXPPTUOOFFNMWRB-UHFFFAOYSA-N
XLogP3.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
CID 134392621
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid?
The IUPAC name of 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid (CID 103819688) is 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid.
What is the SMILES notation for 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid?
The canonical SMILES for 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid is O=C(NC(CCCC(=O)c1cccs1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid?
The InChIKey is XPPTUOOFFNMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-15(16-10-5-11-25-16)9-4-8-14(17(21)22)19-18(23)24-12-13-6-2-1-3-7-13/h1-3,5-7,10-11,14H,4,8-9,12H2,(H,19,23)(H,21,22).
What are the key properties of 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid?
6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid is sourced from PubChem (CID 103819688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).