(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid

C25H22ClNO4 — CID 170899705

IUPAC(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid
SMILESCNC[C@@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-27-15-25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22,27H,14-15H2,1H3,(H,28,29)/t25-/m1/s1
InChIKeyYISCGXJJQRCDES-RUZDIDTESA-N
MW435.91 g/mol
LogP4.24
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid

(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid (PubChem CID 170899705) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid
PubChem CID170899705
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid
SMILESCNC[C@@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4/c1-27-15-25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22,27H,14-15H2,1H3,(H,28,29)/t25-/m1/s1
InChIKeyYISCGXJJQRCDES-RUZDIDTESA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 44593833
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
CID 170897094
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 146517437
(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 153311385
3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid (CID 170899705) is (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid is CNC[C@@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid?
The InChIKey is YISCGXJJQRCDES-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-27-15-25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22,27H,14-15H2,1H3,(H,28,29)/t25-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid?
(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid has a molecular weight of 435.91 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid is sourced from PubChem (CID 170899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).