4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid

C26H32N2O5 — CID 165487817

IUPAC4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid
SMILESCCCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C26H32N2O5/c1-3-8-18(25(31)27-14-17(2)13-24(29)30)15-28-26(32)33-16-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyKPGVUKMKIRBQIJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.17
Rot. Bonds11

About 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid

4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid (PubChem CID 165487817) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid
PubChem CID165487817
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid
SMILESCCCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C26H32N2O5/c1-3-8-18(25(31)27-14-17(2)13-24(29)30)15-28-26(32)33-16-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyKPGVUKMKIRBQIJ-UHFFFAOYSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]methyl]pentanoic acid
CID 165496711
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 178192505
3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid
CID 165456414
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid (CID 165487817) is 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid is CCCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid?
The InChIKey is KPGVUKMKIRBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-3-8-18(25(31)27-14-17(2)13-24(29)30)15-28-26(32)33-16-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,17-18,23H,3,8,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid?
4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 165487817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).