2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

C19H29N3O3S — CID 170506998

IUPAC2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCc1nc(CNC(=O)[C@@]2(CCC(C)C)C[C@H]3CC[C@@H]2N3CC(=O)O)cs1
InChIInChI=1S/C19H29N3O3S/c1-12(2)6-7-19(18(25)20-9-14-11-26-13(3)21-14)8-15-4-5-16(19)22(15)10-17(23)24/h11-12,15-16H,4-10H2,1-3H3,(H,20,25)(H,23,24)/t15-,16+,19+/m1/s1
InChIKeyGCVAVVOAECUVSH-GJYPPUQNSA-N
MW379.53 g/mol
LogP2.81
Rot. Bonds8

About 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid (PubChem CID 170506998) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
PubChem CID170506998
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCc1nc(CNC(=O)[C@@]2(CCC(C)C)C[C@H]3CC[C@@H]2N3CC(=O)O)cs1
InChIInChI=1S/C19H29N3O3S/c1-12(2)6-7-19(18(25)20-9-14-11-26-13(3)21-14)8-15-4-5-16(19)22(15)10-17(23)24/h11-12,15-16H,4-10H2,1-3H3,(H,20,25)(H,23,24)/t15-,16+,19+/m1/s1
InChIKeyGCVAVVOAECUVSH-GJYPPUQNSA-N
XLogP2.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid (CID 170506998) is 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is Cc1nc(CNC(=O)[C@@]2(CCC(C)C)C[C@H]3CC[C@@H]2N3CC(=O)O)cs1.
What is the InChIKey of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The InChIKey is GCVAVVOAECUVSH-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-12(2)6-7-19(18(25)20-9-14-11-26-13(3)21-14)8-15-4-5-16(19)22(15)10-17(23)24/h11-12,15-16H,4-10H2,1-3H3,(H,20,25)(H,23,24)/t15-,16+,19+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid has a molecular weight of 379.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is sourced from PubChem (CID 170506998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).