(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H24F4N2O7 — CID 138480241

IUPAC(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C25H24F4N2O7/c1-13-4-2-3-5-19(13)38-25(36)31-8-6-14(7-9-31)24(35)30-17(11-20(33)34)18(32)12-37-23-21(28)15(26)10-16(27)22(23)29/h2-5,10,14,17H,6-9,11-12H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1
InChIKeyAWYSHIBEEVCMDY-KRWDZBQOSA-N
MW540.47 g/mol
LogP3.37
Rot. Bonds9

About (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480241) has the molecular formula C25H24F4N2O7 and a molecular weight of 540.47 g/mol. Its IUPAC name is (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480241
Molecular FormulaC25H24F4N2O7
Molecular Weight540.47 g/mol
Exact Mass540.15
IUPAC Name(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C25H24F4N2O7/c1-13-4-2-3-5-19(13)38-25(36)31-8-6-14(7-9-31)24(35)30-17(11-20(33)34)18(32)12-37-23-21(28)15(26)10-16(27)22(23)29/h2-5,10,14,17H,6-9,11-12H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1
InChIKeyAWYSHIBEEVCMDY-KRWDZBQOSA-N
XLogP3.37
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480241) is (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is Cc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is AWYSHIBEEVCMDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F4N2O7/c1-13-4-2-3-5-19(13)38-25(36)31-8-6-14(7-9-31)24(35)30-17(11-20(33)34)18(32)12-37-23-21(28)15(26)10-16(27)22(23)29/h2-5,10,14,17H,6-9,11-12H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 540.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-methylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).