(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid

C28H27NO5 — CID 70010023

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCc1ccccc1
InChIInChI=1S/C28H27NO5/c30-26(16-8-11-19-9-2-1-3-10-19)25(17-27(31)32)29-28(33)34-18-24-22-14-6-4-12-20(22)21-13-5-7-15-23(21)24/h1-7,9-10,12-15,24-25H,8,11,16-18H2,(H,29,33)(H,31,32)/t25-/m0/s1
InChIKeyODSYYQDYQVEKJG-VWLOTQADSA-N
MW457.53 g/mol
LogP4.96
Rot. Bonds10

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid (PubChem CID 70010023) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
PubChem CID70010023
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCc1ccccc1
InChIInChI=1S/C28H27NO5/c30-26(16-8-11-19-9-2-1-3-10-19)25(17-27(31)32)29-28(33)34-18-24-22-14-6-4-12-20(22)21-13-5-7-15-23(21)24/h1-7,9-10,12-15,24-25H,8,11,16-18H2,(H,29,33)(H,31,32)/t25-/m0/s1
InChIKeyODSYYQDYQVEKJG-VWLOTQADSA-N
XLogP4.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic 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

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
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
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid (CID 70010023) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCc1ccccc1.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid?
The InChIKey is ODSYYQDYQVEKJG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO5/c30-26(16-8-11-19-9-2-1-3-10-19)25(17-27(31)32)29-28(33)34-18-24-22-14-6-4-12-20(22)21-13-5-7-15-23(21)24/h1-7,9-10,12-15,24-25H,8,11,16-18H2,(H,29,33)(H,31,32)/t25-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid has a molecular weight of 457.53 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid is sourced from PubChem (CID 70010023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).