2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid

C27H26ClNO4 — CID 165470994

IUPAC2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26ClNO4/c1-17(2)25(26(30)31)29(15-18-9-3-8-14-24(18)28)27(32)33-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h3-14,17,23,25H,15-16H2,1-2H3,(H,30,31)
InChIKeyJAIBGUYSXRVUMQ-UHFFFAOYSA-N
MW463.96 g/mol
LogP6.20
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid

2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid (PubChem CID 165470994) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
PubChem CID165470994
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26ClNO4/c1-17(2)25(26(30)31)29(15-18-9-3-8-14-24(18)28)27(32)33-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h3-14,17,23,25H,15-16H2,1-2H3,(H,30,31)
InChIKeyJAIBGUYSXRVUMQ-UHFFFAOYSA-N
XLogP6.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
CID 90120158
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(pent-4-ynyl)amino]propanoic acid
CID 170987921
(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid (CID 165470994) is 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is JAIBGUYSXRVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-17(2)25(26(30)31)29(15-18-9-3-8-14-24(18)28)27(32)33-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h3-14,17,23,25H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 463.96 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 165470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).