2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid

C9H17N3O4 — CID 61198991

IUPAC2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N(C)CC(N)=O
InChIInChI=1S/C9H17N3O4/c1-6(2)12(5-8(14)15)9(16)11(3)4-7(10)13/h6H,4-5H2,1-3H3,(H2,10,13)(H,14,15)
InChIKeyVJXYCLZCNSSNMD-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.68
Rot. Bonds5

About 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid

2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid (PubChem CID 61198991) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
PubChem CID61198991
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N(C)CC(N)=O
InChIInChI=1S/C9H17N3O4/c1-6(2)12(5-8(14)15)9(16)11(3)4-7(10)13/h6H,4-5H2,1-3H3,(H2,10,13)(H,14,15)
InChIKeyVJXYCLZCNSSNMD-UHFFFAOYSA-N
XLogP-0.68
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-propan-2-ylamino]acetic acid
CID 61197296
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584
2-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-tert-butylamino]acetic acid
CID 79256681
2-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]-methylamino]acetic acid
CID 55003671
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]acetic acid
CID 55257505
2-[bis(2-amino-2-oxoethyl)carbamoyl-butan-2-ylamino]acetic acid
CID 62923520
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-propan-2-ylamino]acetic acid
CID 112662894
2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
2-[[cyclopentyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 55137125
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[(2-amino-2-oxoethyl)-[3-hydroxybutyl(methyl)carbamoyl]amino]acetic acid
CID 107439316

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid (CID 61198991) is 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)N(C)CC(N)=O.
What is the InChIKey of 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid?
The InChIKey is VJXYCLZCNSSNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(2)12(5-8(14)15)9(16)11(3)4-7(10)13/h6H,4-5H2,1-3H3,(H2,10,13)(H,14,15).
What are the key properties of 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid?
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid has a molecular weight of 231.25 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 61198991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).