2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid

C11H20N2O5S — CID 114128545

IUPAC2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
SMILESCSCCCCCNC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-19-6-4-2-3-5-12-11(18)13(7-9(14)15)8-10(16)17/h2-8H2,1H3,(H,12,18)(H,14,15)(H,16,17)
InChIKeyNRYKKXDRMDAIAA-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.70
Rot. Bonds10

About 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid

2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid (PubChem CID 114128545) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
PubChem CID114128545
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
SMILESCSCCCCCNC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-19-6-4-2-3-5-12-11(18)13(7-9(14)15)8-10(16)17/h2-8H2,1H3,(H,12,18)(H,14,15)(H,16,17)
InChIKeyNRYKKXDRMDAIAA-UHFFFAOYSA-N
XLogP0.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.70
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

2-[tert-butyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid
CID 114128497
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
2-[(2-amino-2-oxoethyl)-(pentylcarbamoyl)amino]acetic acid
CID 107437318
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
2-[(2-amino-2-oxoethyl)-(4-methoxybutylcarbamoyl)amino]acetic acid
CID 107438506
methyl N-(4-methylsulfanylbutyl)carbamate
CID 115637048
3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
CID 114128544
2-[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424410
2-[carboxymethyl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 63646345

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid (CID 114128545) is 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid is CSCCCCCNC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
The InChIKey is NRYKKXDRMDAIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-19-6-4-2-3-5-12-11(18)13(7-9(14)15)8-10(16)17/h2-8H2,1H3,(H,12,18)(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid?
2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(5-methylsulfanylpentylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 114128545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).