(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid

C25H27FN2O7 — CID 91038950

IUPAC(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1Oc1ccccc1)C(=O)CF
InChIInChI=1S/C25H27FN2O7/c26-15-21(29)19(14-23(30)31)27-24(32)20-11-6-7-13-28(20)25(33)34-16-17-8-4-5-12-22(17)35-18-9-2-1-3-10-18/h1-5,8-10,12,19-20H,6-7,11,13-16H2,(H,27,32)(H,30,31)/t19-,20-/m0/s1
InChIKeySEDSVWPYTRFSJE-PMACEKPBSA-N
MW486.50 g/mol
LogP3.47
Rot. Bonds10

About (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid

(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid (PubChem CID 91038950) has the molecular formula C25H27FN2O7 and a molecular weight of 486.50 g/mol. Its IUPAC name is (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
PubChem CID91038950
Molecular FormulaC25H27FN2O7
Molecular Weight486.50 g/mol
Exact Mass486.18
IUPAC Name(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1Oc1ccccc1)C(=O)CF
InChIInChI=1S/C25H27FN2O7/c26-15-21(29)19(14-23(30)31)27-24(32)20-11-6-7-13-28(20)25(33)34-16-17-8-4-5-12-22(17)35-18-9-2-1-3-10-18/h1-5,8-10,12,19-20H,6-7,11,13-16H2,(H,27,32)(H,30,31)/t19-,20-/m0/s1
InChIKeySEDSVWPYTRFSJE-PMACEKPBSA-N
XLogP3.47
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 142275015
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
CID 10163418
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
CID 142098623
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59553505
3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 142124989

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid (CID 91038950) is (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1Oc1ccccc1)C(=O)CF.
What is the InChIKey of (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is SEDSVWPYTRFSJE-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27FN2O7/c26-15-21(29)19(14-23(30)31)27-24(32)20-11-6-7-13-28(20)25(33)34-16-17-8-4-5-12-22(17)35-18-9-2-1-3-10-18/h1-5,8-10,12,19-20H,6-7,11,13-16H2,(H,27,32)(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid?
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 486.50 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 91038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).