3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid

C9H16N4O6 — CID 114144690

IUPAC3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-19-5(8(16)17)2-12-9(18)13(3-6(10)14)4-7(11)15/h5H,2-4H2,1H3,(H2,10,14)(H2,11,15)(H,12,18)(H,16,17)
InChIKeyRZSCNBKBSAVDAT-UHFFFAOYSA-N
MW276.25 g/mol
LogP-2.93
Rot. Bonds8

About 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid

3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid (PubChem CID 114144690) has the molecular formula C9H16N4O6 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid
PubChem CID114144690
Molecular FormulaC9H16N4O6
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC Name3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-19-5(8(16)17)2-12-9(18)13(3-6(10)14)4-7(11)15/h5H,2-4H2,1H3,(H2,10,14)(H2,11,15)(H,12,18)(H,16,17)
InChIKeyRZSCNBKBSAVDAT-UHFFFAOYSA-N
XLogP-2.93
TPSA165.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-2.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2-amino-2-oxoethyl)-cyclopentylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109953
3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]-2-methoxypropanoic acid
CID 114144627
3-[[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]amino]-2-methoxypropanoic acid
CID 106109940
3-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methoxypropanoic acid
CID 106109941
2-methoxy-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 106109727
3-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 103103591
2-methoxy-3-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 106109760
3-[[(2R)-2-aminopropanoyl]amino]-2-methoxypropanoic acid
CID 106109032
3-[[benzyl(ethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109628
5-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 82013638
3-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670819
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid (CID 114144690) is 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)N(CC(N)=O)CC(N)=O)C(=O)O.
What is the InChIKey of 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid?
The InChIKey is RZSCNBKBSAVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O6/c1-19-5(8(16)17)2-12-9(18)13(3-6(10)14)4-7(11)15/h5H,2-4H2,1H3,(H2,10,14)(H2,11,15)(H,12,18)(H,16,17).
What are the key properties of 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid?
3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid has a molecular weight of 276.25 g/mol, XLogP of -2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-amino-2-oxoethyl)carbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).