(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C19H21Cl2FN2O6 — CID 90791601

IUPAC(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF
InChIInChI=1S/C19H21Cl2FN2O6/c20-12-5-4-11(7-13(12)21)10-30-19(29)24-6-2-1-3-15(24)18(28)23-14(8-17(26)27)16(25)9-22/h4-5,7,14-15H,1-3,6,8-10H2,(H,23,28)(H,26,27)/t14-,15-/m0/s1
InChIKeyWIXKLYGSOQVJKH-GJZGRUSLSA-N
MW463.29 g/mol
LogP2.98
Rot. Bonds8

About (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 90791601) has the molecular formula C19H21Cl2FN2O6 and a molecular weight of 463.29 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID90791601
Molecular FormulaC19H21Cl2FN2O6
Molecular Weight463.29 g/mol
Exact Mass462.08
IUPAC Name(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF
InChIInChI=1S/C19H21Cl2FN2O6/c20-12-5-4-11(7-13(12)21)10-30-19(29)24-6-2-1-3-15(24)18(28)23-14(8-17(26)27)16(25)9-22/h4-5,7,14-15H,1-3,6,8-10H2,(H,23,28)(H,26,27)/t14-,15-/m0/s1
InChIKeyWIXKLYGSOQVJKH-GJZGRUSLSA-N
XLogP2.98
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Related Compounds

3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
CID 10163418
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
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-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
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
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
CID 142098623
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043809
(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001843
(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18345982

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 90791601) is (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF.
What is the InChIKey of (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is WIXKLYGSOQVJKH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O6/c20-12-5-4-11(7-13(12)21)10-30-19(29)24-6-2-1-3-15(24)18(28)23-14(8-17(26)27)16(25)9-22/h4-5,7,14-15H,1-3,6,8-10H2,(H,23,28)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 463.29 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 90791601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).