1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid

C15H22N2O3S — CID 115444446

IUPAC1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESNC(C(=O)NCC1(C(=O)O)CCCCCC1)c1cccs1
InChIInChI=1S/C15H22N2O3S/c16-12(11-6-5-9-21-11)13(18)17-10-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,12H,1-4,7-8,10,16H2,(H,17,18)(H,19,20)
InChIKeyJYWYNWPAOBBNJJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.29
Rot. Bonds5

About 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444446) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444446
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESNC(C(=O)NCC1(C(=O)O)CCCCCC1)c1cccs1
InChIInChI=1S/C15H22N2O3S/c16-12(11-6-5-9-21-11)13(18)17-10-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,12H,1-4,7-8,10,16H2,(H,17,18)(H,19,20)
InChIKeyJYWYNWPAOBBNJJ-UHFFFAOYSA-N
XLogP2.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436319
1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433544
2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-2-thiophen-2-ylacetamide
CID 106101319
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995
2-amino-N-(cyclopentylmethyl)-2-thiophen-2-ylacetamide
CID 115286039
(2R)-2-amino-N-[(1-thiophen-2-ylcyclohexyl)methyl]propanamide
CID 119332541
1-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436333
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
2-amino-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115285812
2-amino-N-phenyl-2-thiophen-2-ylacetamide
CID 115285801
2-amino-N-[(2R)-2-hydroxypropyl]-2-thiophen-2-ylacetamide
CID 107221006
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115444446) is 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid is NC(C(=O)NCC1(C(=O)O)CCCCCC1)c1cccs1.
What is the InChIKey of 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is JYWYNWPAOBBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c16-12(11-6-5-9-21-11)13(18)17-10-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,12H,1-4,7-8,10,16H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).