(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

C25H22ClNO4 — CID 56923908

IUPAC(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESNC(Cc1cccc(Cl)c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1
InChIKeyPAERTSMJIFYCNU-WCSIJFPASA-N
MW435.91 g/mol
LogP4.27
Rot. Bonds7

About (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (PubChem CID 56923908) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
PubChem CID56923908
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESNC(Cc1cccc(Cl)c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1
InChIKeyPAERTSMJIFYCNU-WCSIJFPASA-N
XLogP4.27
TPSA89.62 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 ≤ 54.27
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

3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820695
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The IUPAC name of (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (CID 56923908) is (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.
What is the SMILES notation for (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The canonical SMILES for (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is NC(Cc1cccc(Cl)c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The InChIKey is PAERTSMJIFYCNU-WCSIJFPASA-N. The full InChI is InChI=1S/C25H22ClNO4/c26-16-7-5-6-15(12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)/t22?,23-/m0/s1.
What are the key properties of (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid has a molecular weight of 435.91 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is sourced from PubChem (CID 56923908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).