(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid

C26H32N2O5 — CID 165456603

IUPAC(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
SMILESCCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-4-17(14-24(29)28-23(25(30)31)13-16(2)3)27-26(32)33-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,16-17,22-23H,4,13-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17?,23-/m0/s1
InChIKeyCWXXBQGOPGAXOX-VXLWULRPSA-N
MW452.55 g/mol
LogP4.31
Rot. Bonds10

About (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid

(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid (PubChem CID 165456603) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
PubChem CID165456603
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
SMILESCCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-4-17(14-24(29)28-23(25(30)31)13-16(2)3)27-26(32)33-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,16-17,22-23H,4,13-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17?,23-/m0/s1
InChIKeyCWXXBQGOPGAXOX-VXLWULRPSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic 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

(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(3R)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]pentanoic acid
CID 165499514
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
CID 165494687
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
3-(dimethylamino)-2-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 165458917
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(2S)-2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-4-methylpentanoic acid
CID 178192394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid (CID 165456603) is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid is CCC(CC(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid?
The InChIKey is CWXXBQGOPGAXOX-VXLWULRPSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-17(14-24(29)28-23(25(30)31)13-16(2)3)27-26(32)33-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,16-17,22-23H,4,13-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/t17?,23-/m0/s1.
What are the key properties of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 165456603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).