2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid

C11H19N3O6 — CID 103112551

IUPAC2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
SMILESCCN(C)C(=O)C(C)NC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-4-14(3)9(17)6(2)12-11(20)13-7(10(18)19)5-8(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,18,19)(H2,12,13,20)
InChIKeyFIMRKUDEVYBLQZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.92
Rot. Bonds7

About 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid

2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid (PubChem CID 103112551) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
PubChem CID103112551
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
SMILESCCN(C)C(=O)C(C)NC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-4-14(3)9(17)6(2)12-11(20)13-7(10(18)19)5-8(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,18,19)(H2,12,13,20)
InChIKeyFIMRKUDEVYBLQZ-UHFFFAOYSA-N
XLogP-0.92
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112614
4-amino-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 103112595
(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103112496
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103112692
(2S)-4-amino-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 55230557
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 113408715
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499411
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl-methylamino]propanoic acid
CID 103112618
N-ethyl-2-(ethylcarbamothioylamino)-N-methylpropanamide
CID 103108210

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid?
The IUPAC name of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid (CID 103112551) is 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid?
The canonical SMILES for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid is CCN(C)C(=O)C(C)NC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid?
The InChIKey is FIMRKUDEVYBLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-4-14(3)9(17)6(2)12-11(20)13-7(10(18)19)5-8(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)(H,18,19)(H2,12,13,20).
What are the key properties of 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid?
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid has a molecular weight of 289.29 g/mol, XLogP of -0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 103112551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).