methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate

C11H21N3O4 — CID 54997524

IUPACmethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-7(2)9(13-11(12)17)10(16)14(3)6-5-8(15)18-4/h7,9H,5-6H2,1-4H3,(H3,12,13,17)
InChIKeyMQAUEKFJOOGXLE-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.30
Rot. Bonds6

About methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate

methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate (PubChem CID 54997524) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate
PubChem CID54997524
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Namemethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-7(2)9(13-11(12)17)10(16)14(3)6-5-8(15)18-4/h7,9H,5-6H2,1-4H3,(H3,12,13,17)
InChIKeyMQAUEKFJOOGXLE-UHFFFAOYSA-N
XLogP-0.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
CID 54898842
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]-2-methylpropanoate
CID 55008307
3-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 60989657
methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
CID 54943017
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084
methyl 3-[methyl(3-methylbutanoyl)amino]propanoate
CID 61028943
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
(2S,3S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 55001754
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
N-(2-hydroxyethyl)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 110898761
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
CID 62878442
methyl 2-[[2-[(3-methoxy-3-oxopropyl)-methylamino]acetyl]amino]-3-methylpentanoate
CID 62012650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate (CID 54997524) is methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)C(NC(N)=O)C(C)C.
What is the InChIKey of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate?
The InChIKey is MQAUEKFJOOGXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-7(2)9(13-11(12)17)10(16)14(3)6-5-8(15)18-4/h7,9H,5-6H2,1-4H3,(H3,12,13,17).
What are the key properties of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate?
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate has a molecular weight of 259.31 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate is sourced from PubChem (CID 54997524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).