2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C26H25N3O5S — CID 178192922

IUPAC2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)O
InChIInChI=1S/C26H25N3O5S/c1-14-23(25(31)32)29-22(35-14)12-27-24(30)20-10-15(20)11-28-26(33)34-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,15,20-21H,10-13H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t15-,20-/m0/s1
InChIKeyWARXAJUDQVYRGX-YWZLYKJASA-N
MW491.57 g/mol
LogP3.94
Rot. Bonds8

About 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 178192922) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID178192922
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)O
InChIInChI=1S/C26H25N3O5S/c1-14-23(25(31)32)29-22(35-14)12-27-24(30)20-10-15(20)11-28-26(33)34-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,15,20-21H,10-13H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t15-,20-/m0/s1
InChIKeyWARXAJUDQVYRGX-YWZLYKJASA-N
XLogP3.94
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.94
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]-1,3-thiazole-5-carboxylic acid
CID 178198736
3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 178198835
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
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
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
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-cyclopropyl-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178191789
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
CID 178195621

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 178192922) is 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)O.
What is the InChIKey of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WARXAJUDQVYRGX-YWZLYKJASA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-14-23(25(31)32)29-22(35-14)12-27-24(30)20-10-15(20)11-28-26(33)34-13-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,15,20-21H,10-13H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t15-,20-/m0/s1.
What are the key properties of 2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 491.57 g/mol, XLogP of 3.94, 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]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 178192922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).