(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

C24H19Cl2NO4 — CID 57350343

IUPAC(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccc(Cl)cc1Cl)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19Cl2NO4/c25-13-9-10-18(20(26)11-13)22(27)21(23(28)29)24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21-22H,12,27H2,(H,28,29)/t21-,22?/m1/s1
InChIKeyXQVXJTNLLOVRSX-ZMFCMNQTSA-N
MW456.33 g/mol
LogP5.05
Rot. Bonds6

About (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (PubChem CID 57350343) has the molecular formula C24H19Cl2NO4 and a molecular weight of 456.33 g/mol. Its IUPAC name is (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
PubChem CID57350343
Molecular FormulaC24H19Cl2NO4
Molecular Weight456.33 g/mol
Exact Mass455.07
IUPAC Name(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccc(Cl)cc1Cl)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19Cl2NO4/c25-13-9-10-18(20(26)11-13)22(27)21(23(28)29)24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21-22H,12,27H2,(H,28,29)/t21-,22?/m1/s1
InChIKeyXQVXJTNLLOVRSX-ZMFCMNQTSA-N
XLogP5.05
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.05
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

(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350303
(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57367757
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2R)-2-[amino-(3-fluorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57364192
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
2-[amino-[4-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 53445043
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (CID 57350343) is (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is NC(c1ccc(Cl)cc1Cl)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is XQVXJTNLLOVRSX-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H19Cl2NO4/c25-13-9-10-18(20(26)11-13)22(27)21(23(28)29)24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21-22H,12,27H2,(H,28,29)/t21-,22?/m1/s1.
What are the key properties of (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 456.33 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 57350343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).