2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid

C23H22N2O4S — CID 104862968

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid
SMILESCC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cscn1
InChIInChI=1S/C23H22N2O4S/c1-14(2)25(21(22(26)27)20-12-30-13-24-20)23(28)29-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,12-14,19,21H,11H2,1-2H3,(H,26,27)
InChIKeyMMHOZOAPAABADH-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.93
Rot. Bonds6

About 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid (PubChem CID 104862968) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid
PubChem CID104862968
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid
SMILESCC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cscn1
InChIInChI=1S/C23H22N2O4S/c1-14(2)25(21(22(26)27)20-12-30-13-24-20)23(28)29-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,12-14,19,21H,11H2,1-2H3,(H,26,27)
InChIKeyMMHOZOAPAABADH-UHFFFAOYSA-N
XLogP4.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
CID 103893223
2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 107124404
2-[dicyclopropylmethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 102482416
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid (CID 104862968) is 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid is CC(C)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1cscn1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid?
The InChIKey is MMHOZOAPAABADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-14(2)25(21(22(26)27)20-12-30-13-24-20)23(28)29-11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,12-14,19,21H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid has a molecular weight of 422.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 104862968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).