2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid

C23H22N2O4S — CID 11418797

IUPAC2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)O)cs1
InChIInChI=1S/C23H22N2O4S/c1-13(2)20(21-24-19(12-30-21)22(26)27)25-23(28)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12-13,18,20H,11H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyZJEFJTIFBRVRKY-FQEVSTJZSA-N
MW422.51 g/mol
LogP5.08
Rot. Bonds6

About 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid

2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11418797) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11418797
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)O)cs1
InChIInChI=1S/C23H22N2O4S/c1-13(2)20(21-24-19(12-30-21)22(26)27)25-23(28)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12-13,18,20H,11H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyZJEFJTIFBRVRKY-FQEVSTJZSA-N
XLogP5.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 165471279
9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 51039712
prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11491346
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxybenzoyl)oxy-3-oxopropyl]-1,3-thiazole-4-carboxylic acid
CID 102222782
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103747971
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid (CID 11418797) is 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZJEFJTIFBRVRKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-13(2)20(21-24-19(12-30-21)22(26)27)25-23(28)29-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12-13,18,20H,11H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid?
2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11418797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).