5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C25H24BrNO4S — CID 102844380

IUPAC5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCc1sc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Br
InChIInChI=1S/C25H24BrNO4S/c1-15-23(26)13-17(32-15)12-16(10-11-24(28)29)27-25(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,13,16,22H,10-12,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyDQTVXYBMCJZKKO-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.13
Rot. Bonds8

About 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 102844380) has the molecular formula C25H24BrNO4S and a molecular weight of 514.44 g/mol. Its IUPAC name is 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID102844380
Molecular FormulaC25H24BrNO4S
Molecular Weight514.44 g/mol
Exact Mass513.06
IUPAC Name5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCc1sc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Br
InChIInChI=1S/C25H24BrNO4S/c1-15-23(26)13-17(32-15)12-16(10-11-24(28)29)27-25(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,13,16,22H,10-12,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyDQTVXYBMCJZKKO-UHFFFAOYSA-N
XLogP6.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 103714200
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
5-(5-chloro-1,3-thiazol-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 107125496
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102841304
5-(3-chloro-5-fluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 104928598
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylcyclohexyl)pentanoic acid
CID 103695951
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
CID 2756075
2-(3-bromo-5-methylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165439459
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 59837877

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 102844380) is 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is Cc1sc(CC(CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Br.
What is the InChIKey of 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is DQTVXYBMCJZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO4S/c1-15-23(26)13-17(32-15)12-16(10-11-24(28)29)27-25(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,13,16,22H,10-12,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 514.44 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-methylthiophen-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 102844380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).