2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

C25H23N3O5S — CID 178198736

IUPAC2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NCc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O5S/c29-23(27-12-22-26-11-21(34-22)24(30)31)19-9-14(19)10-28-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11,14,19-20H,9-10,12-13H2,(H,27,29)(H,28,32)(H,30,31)/t14-,19-/m0/s1
InChIKeyHYHPCDAPXBLSSW-LIRRHRJNSA-N
MW477.54 g/mol
LogP3.63
Rot. Bonds8

About 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 178198736) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID178198736
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NCc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O5S/c29-23(27-12-22-26-11-21(34-22)24(30)31)19-9-14(19)10-28-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11,14,19-20H,9-10,12-13H2,(H,27,29)(H,28,32)(H,30,31)/t14-,19-/m0/s1
InChIKeyHYHPCDAPXBLSSW-LIRRHRJNSA-N
XLogP3.63
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 178192922
3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 178198835
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 178198736) is 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)NCc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HYHPCDAPXBLSSW-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H23N3O5S/c29-23(27-12-22-26-11-21(34-22)24(30)31)19-9-14(19)10-28-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11,14,19-20H,9-10,12-13H2,(H,27,29)(H,28,32)(H,30,31)/t14-,19-/m0/s1.
What are the key properties of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 477.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 178198736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).