(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H28N2O4S — CID 135350670

IUPAC(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc2nc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)sc2c1
InChIInChI=1S/C29H28N2O4S/c1-29(2,3)17-12-13-23-25(14-17)36-26(30-23)15-24(27(32)33)31-28(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyHPAPUVLGQATAGV-DEOSSOPVSA-N
MW500.62 g/mol
LogP6.13
Rot. Bonds6

About (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 135350670) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID135350670
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc2nc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)sc2c1
InChIInChI=1S/C29H28N2O4S/c1-29(2,3)17-12-13-23-25(14-17)36-26(30-23)15-24(27(32)33)31-28(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,31,34)(H,32,33)/t24-/m0/s1
InChIKeyHPAPUVLGQATAGV-DEOSSOPVSA-N
XLogP6.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-tert-butyl-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103747971
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
3-(5-bromo-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165485042
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 170882118
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid
CID 170881817
3-(4-bromo-5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102841304
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanoic acid
CID 172529353

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 135350670) is (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)c1ccc2nc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)sc2c1.
What is the InChIKey of (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is HPAPUVLGQATAGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-29(2,3)17-12-13-23-25(14-17)36-26(30-23)15-24(27(32)33)31-28(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,31,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 135350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).