(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

C29H29NO7 — CID 67865485

IUPAC(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(CCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29NO7/c31-27(36-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25)15-17-35-16-14-26(28(32)33)30-29(34)37-18-20-8-2-1-3-9-20/h1-13,25-26H,14-19H2,(H,30,34)(H,32,33)/t26-/m0/s1
InChIKeyDKCWNICETOJUJN-SANMLTNESA-N
MW503.55 g/mol
LogP4.52
Rot. Bonds12

About (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 67865485) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID67865485
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(CCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29NO7/c31-27(36-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25)15-17-35-16-14-26(28(32)33)30-29(34)37-18-20-8-2-1-3-9-20/h1-13,25-26H,14-19H2,(H,30,34)(H,32,33)/t26-/m0/s1
InChIKeyDKCWNICETOJUJN-SANMLTNESA-N
XLogP4.52
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic 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

4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
CID 160659828
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 67865485) is (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(CCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DKCWNICETOJUJN-SANMLTNESA-N. The full InChI is InChI=1S/C29H29NO7/c31-27(36-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25)15-17-35-16-14-26(28(32)33)30-29(34)37-18-20-8-2-1-3-9-20/h1-13,25-26H,14-19H2,(H,30,34)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 503.55 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 67865485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).