(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid

C30H25NO4 — CID 68509314

IUPAC(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
SMILESC[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO4/c1-30(28(32)33,31(21-12-4-2-5-13-21)22-14-6-3-7-15-22)29(34)35-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27H,20H2,1H3,(H,32,33)/t30-/m0/s1
InChIKeyHDLUTBVVFAMFCY-PMERELPUSA-N
MW463.53 g/mol
LogP6.02
Rot. Bonds7

About (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid

(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid (PubChem CID 68509314) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
PubChem CID68509314
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
SMILESC[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO4/c1-30(28(32)33,31(21-12-4-2-5-13-21)22-14-6-3-7-15-22)29(34)35-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27H,20H2,1H3,(H,32,33)/t30-/m0/s1
InChIKeyHDLUTBVVFAMFCY-PMERELPUSA-N
XLogP6.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
9H-fluoren-9-ylmethyl N-amino-N-phenylcarbamate
CID 155637511
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
9H-fluoren-9-ylmethyl N-phenyl-N-trimethylsilylcarbamate
CID 54486413
9H-fluoren-9-ylmethyl N-phenyl-N-propanoylcarbamate
CID 54097976
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
ethyl 2-[9H-fluoren-9-ylmethoxycarbonyl(hydroxy)amino]-2-methyl-3-oxobutanoate
CID 102337465

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid?
The IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid (CID 68509314) is (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid?
The canonical SMILES for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid is C[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid?
The InChIKey is HDLUTBVVFAMFCY-PMERELPUSA-N. The full InChI is InChI=1S/C30H25NO4/c1-30(28(32)33,31(21-12-4-2-5-13-21)22-14-6-3-7-15-22)29(34)35-20-27-25-18-10-8-16-23(25)24-17-9-11-19-26(24)27/h2-19,27H,20H2,1H3,(H,32,33)/t30-/m0/s1.
What are the key properties of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid?
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid has a molecular weight of 463.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid is sourced from PubChem (CID 68509314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).