5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

C21H23FN2O6 — CID 66926658

IUPAC5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCN(CCCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C21H23FN2O6/c1-24(19(26)16-12-15(22)9-10-18(16)25)11-5-8-17(20(27)28)23-21(29)30-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,25H,5,8,11,13H2,1H3,(H,23,29)(H,27,28)
InChIKeyIALDBQIUMSPBRV-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.76
Rot. Bonds9

About 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 66926658) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID66926658
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCN(CCCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C21H23FN2O6/c1-24(19(26)16-12-15(22)9-10-18(16)25)11-5-8-17(20(27)28)23-21(29)30-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,25H,5,8,11,13H2,1H3,(H,23,29)(H,27,28)
InChIKeyIALDBQIUMSPBRV-UHFFFAOYSA-N
XLogP2.76
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 140590606
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
N-(5-aminopentyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 107206606
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 66926658) is 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is CN(CCCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)c1cc(F)ccc1O.
What is the InChIKey of 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is IALDBQIUMSPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6/c1-24(19(26)16-12-15(22)9-10-18(16)25)11-5-8-17(20(27)28)23-21(29)30-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,25H,5,8,11,13H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 418.42 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 66926658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).