3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C21H17ClN2O4S — CID 107124471

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Cl)s1
InChIInChI=1S/C21H17ClN2O4S/c22-18-10-23-20(29-18)17(9-19(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKeyQTOZJQBCXBARMJ-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.85
Rot. Bonds6

About 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 107124471) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID107124471
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Cl)s1
InChIInChI=1S/C21H17ClN2O4S/c22-18-10-23-20(29-18)17(9-19(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26)
InChIKeyQTOZJQBCXBARMJ-UHFFFAOYSA-N
XLogP4.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-1,3-thiazol-2-yl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 107125496
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 107124404
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840625
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 107124471) is 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Cl)s1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QTOZJQBCXBARMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c22-18-10-23-20(29-18)17(9-19(25)26)24-21(27)28-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16-17H,9,11H2,(H,24,27)(H,25,26).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 428.90 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 107124471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).