(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid

C26H32N2O5S — CID 165494687

IUPAC(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5S/c1-3-8-17(15-24(29)28-23(25(30)31)13-14-34-2)27-26(32)33-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,17,22-23H,3,8,13-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t17?,23-/m0/s1
InChIKeyUBNOZHSGANRKHK-VXLWULRPSA-N
MW484.62 g/mol
LogP4.41
Rot. Bonds12

About (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 165494687) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID165494687
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5S/c1-3-8-17(15-24(29)28-23(25(30)31)13-14-34-2)27-26(32)33-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,17,22-23H,3,8,13-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t17?,23-/m0/s1
InChIKeyUBNOZHSGANRKHK-VXLWULRPSA-N
XLogP4.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic 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

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
CID 165456603
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid (CID 165494687) is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid is CCCC(CC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UBNOZHSGANRKHK-VXLWULRPSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-3-8-17(15-24(29)28-23(25(30)31)13-14-34-2)27-26(32)33-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,17,22-23H,3,8,13-16H2,1-2H3,(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)hexanoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 484.62 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 165494687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).