2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid

C9H17N3O4S — CID 107439170

IUPAC2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid
SMILESCSCCN(C)C(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H17N3O4S/c1-11(3-4-17-2)9(16)12(5-7(10)13)6-8(14)15/h3-6H2,1-2H3,(H2,10,13)(H,14,15)
InChIKeyBLMNNEXVUVLDNZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.73
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid (PubChem CID 107439170) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid
PubChem CID107439170
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid
SMILESCSCCN(C)C(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H17N3O4S/c1-11(3-4-17-2)9(16)12(5-7(10)13)6-8(14)15/h3-6H2,1-2H3,(H2,10,13)(H,14,15)
InChIKeyBLMNNEXVUVLDNZ-UHFFFAOYSA-N
XLogP-0.73
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-oxoethyl)-[ethyl(methyl)carbamoyl]amino]acetic acid
CID 107435153
2-[(2-amino-2-oxoethyl)-[3-hydroxybutyl(methyl)carbamoyl]amino]acetic acid
CID 107439316
2-[cyclopropylmethyl-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid
CID 112662552
2-[(2-amino-2-oxoethyl)-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]acetic acid
CID 107438458
2-[(2-amino-2-oxoethyl)-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]acetic acid
CID 107438237
2-[(2-amino-2-oxoethyl)-[cyclopropylmethyl(methyl)carbamoyl]amino]acetic acid
CID 107438105
2-[bis(2-amino-2-oxoethyl)carbamoyl-ethylamino]acetic acid
CID 62923700
2-[(2-amino-2-oxoethyl)-(dibutylcarbamoyl)amino]acetic acid
CID 107437530
2-[(2-amino-2-oxoethyl)-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]acetic acid
CID 107438233
2-[(2-amino-2-oxoethyl)-[2-cyanopropyl(methyl)carbamoyl]amino]acetic acid
CID 107438398
2-[(2-amino-2-oxoethyl)-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]acetic acid
CID 107437801
2-[carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid (CID 107439170) is 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid is CSCCN(C)C(=O)N(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid?
The InChIKey is BLMNNEXVUVLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-11(3-4-17-2)9(16)12(5-7(10)13)6-8(14)15/h3-6H2,1-2H3,(H2,10,13)(H,14,15).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid has a molecular weight of 263.32 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107439170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).