(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid

C27H27NO4 — CID 154726742

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
SMILESCc1cccc(CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C27H27NO4/c1-18-8-6-9-19(16-18)10-7-15-25(26(29)30)28-27(31)32-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-9,11-14,16,24-25H,7,10,15,17H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyKZWMARNFPDKGGF-VWLOTQADSA-N
MW429.52 g/mol
LogP5.31
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid (PubChem CID 154726742) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
PubChem CID154726742
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
SMILESCc1cccc(CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C27H27NO4/c1-18-8-6-9-19(16-18)10-7-15-25(26(29)30)28-27(31)32-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-9,11-14,16,24-25H,7,10,15,17H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyKZWMARNFPDKGGF-VWLOTQADSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic 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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 154726576
CID 155889976
CID 155889976
CID 155890095
CID 155890095
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 118936086
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid (CID 154726742) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid is Cc1cccc(CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid?
The InChIKey is KZWMARNFPDKGGF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-8-6-9-19(16-18)10-7-15-25(26(29)30)28-27(31)32-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-9,11-14,16,24-25H,7,10,15,17H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid is sourced from PubChem (CID 154726742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).