[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate

C31H34N2O5 — CID 42631052

IUPAC[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C31H34N2O5/c1-20(2)29(30(35)32-23(18-37-21(3)34)17-22-11-5-4-6-12-22)33-31(36)38-19-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,20,23,28-29H,17-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,29+/m1/s1
InChIKeyJGCIDDDZVPWPCS-BTYSJIOQSA-N
MW514.62 g/mol
LogP4.84
Rot. Bonds10

About [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate

[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 42631052) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate
PubChem CID42631052
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C31H34N2O5/c1-20(2)29(30(35)32-23(18-37-21(3)34)17-22-11-5-4-6-12-22)33-31(36)38-19-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,20,23,28-29H,17-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,29+/m1/s1
InChIKeyJGCIDDDZVPWPCS-BTYSJIOQSA-N
XLogP4.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate (CID 42631052) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is JGCIDDDZVPWPCS-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-20(2)29(30(35)32-23(18-37-21(3)34)17-22-11-5-4-6-12-22)33-31(36)38-19-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,20,23,28-29H,17-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,29+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 514.62 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 42631052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).