2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid

C9H16N2O6 — CID 104553021

IUPAC2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
SMILESCC(CO)N(C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-6(5-12)10(2)9(17)11(3-7(13)14)4-8(15)16/h6,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVVBNQVWLLGPULJ-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.11
Rot. Bonds6

About 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid

2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid (PubChem CID 104553021) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
PubChem CID104553021
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
SMILESCC(CO)N(C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H16N2O6/c1-6(5-12)10(2)9(17)11(3-7(13)14)4-8(15)16/h6,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVVBNQVWLLGPULJ-UHFFFAOYSA-N
XLogP-1.11
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79270142
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63066154
2-[2-[1-hydroxypropan-2-yl(methyl)amino]-2-oxoethoxy]acetic acid
CID 104551501
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103
2-bromo-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551581
2-[[2-hydroxypropyl(methyl)carbamoyl]-propylamino]acetic acid
CID 62337174
3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553125
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-propan-2-ylamino]acetic acid
CID 112662894
2-[carboxymethyl(propanoyl)amino]acetic acid
CID 18934284

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid (CID 104553021) is 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid is CC(CO)N(C)C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid?
The InChIKey is VVBNQVWLLGPULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-6(5-12)10(2)9(17)11(3-7(13)14)4-8(15)16/h6,12H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid?
2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid has a molecular weight of 248.23 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 104553021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).