5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C27H26BrNO4 — CID 103714200

IUPAC5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCc1cc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br
InChIInChI=1S/C27H26BrNO4/c1-17-14-18(10-12-25(17)28)15-19(11-13-26(30)31)29-27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-10,12,14,19,24H,11,13,15-16H2,1H3,(H,29,32)(H,30,31)
InChIKeyHHYYQHWLPAJIOW-UHFFFAOYSA-N
MW508.41 g/mol
LogP6.07
Rot. Bonds8

About 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 103714200) has the molecular formula C27H26BrNO4 and a molecular weight of 508.41 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID103714200
Molecular FormulaC27H26BrNO4
Molecular Weight508.41 g/mol
Exact Mass507.10
IUPAC Name5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCc1cc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br
InChIInChI=1S/C27H26BrNO4/c1-17-14-18(10-12-25(17)28)15-19(11-13-26(30)31)29-27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-10,12,14,19,24H,11,13,15-16H2,1H3,(H,29,32)(H,30,31)
InChIKeyHHYYQHWLPAJIOW-UHFFFAOYSA-N
XLogP6.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 102844380
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 104928598
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 118704941
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylcyclohexyl)pentanoic acid
CID 103695951
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 59837877
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
5-(5-chloro-1,3-thiazol-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 107125496
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
CID 2756075
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 103714200) is 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is Cc1cc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is HHYYQHWLPAJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO4/c1-17-14-18(10-12-25(17)28)15-19(11-13-26(30)31)29-27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-10,12,14,19,24H,11,13,15-16H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 508.41 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 103714200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).