2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid

C15H19NO4S — CID 70170296

IUPAC2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid
SMILESNC(C(=O)O)C1C(CCSCc2ccccc2)C1C(=O)O
InChIInChI=1S/C15H19NO4S/c16-13(15(19)20)11-10(12(11)14(17)18)6-7-21-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8,16H2,(H,17,18)(H,19,20)
InChIKeyYEDYVCZXLHLJJI-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.67
Rot. Bonds8

About 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid

2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid (PubChem CID 70170296) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid
PubChem CID70170296
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid
SMILESNC(C(=O)O)C1C(CCSCc2ccccc2)C1C(=O)O
InChIInChI=1S/C15H19NO4S/c16-13(15(19)20)11-10(12(11)14(17)18)6-7-21-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8,16H2,(H,17,18)(H,19,20)
InChIKeyYEDYVCZXLHLJJI-UHFFFAOYSA-N
XLogP1.67
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R)-2-[(R)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10681240
trans-(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
CID 5310979
4-benzylsulfanylbutanoic acid
CID 22388924
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
CID 122037855
5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54011731
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
3-(2-benzylsulfanylethyl)azetidine
CID 107391888

Frequently Asked Questions

What is the IUPAC name of 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid (CID 70170296) is 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid is NC(C(=O)O)C1C(CCSCc2ccccc2)C1C(=O)O.
What is the InChIKey of 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid?
The InChIKey is YEDYVCZXLHLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c16-13(15(19)20)11-10(12(11)14(17)18)6-7-21-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid?
2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(carboxy)methyl]-3-(2-benzylsulfanylethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70170296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).