(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid

C23H27NO4S — CID 155906592

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CS)C(=O)O
InChIInChI=1S/C23H27NO4S/c1-15(2)11-12-24(21(14-29)22(25)26)23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21,29H,11-14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyQHIKWKZTXYCJAM-OAQYLSRUSA-N
MW413.54 g/mol
LogP4.67
Rot. Bonds8

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid (PubChem CID 155906592) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
PubChem CID155906592
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CS)C(=O)O
InChIInChI=1S/C23H27NO4S/c1-15(2)11-12-24(21(14-29)22(25)26)23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21,29H,11-14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyQHIKWKZTXYCJAM-OAQYLSRUSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
CID 54036337
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid (CID 155906592) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid is CC(C)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is QHIKWKZTXYCJAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-15(2)11-12-24(21(14-29)22(25)26)23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21,29H,11-14H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 413.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 155906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).