methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate

C10H19N3O4 — CID 54943017

IUPACmethyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(C)NC(N)=O
InChIInChI=1S/C10H19N3O4/c1-7(12-10(11)16)9(15)13(2)6-4-5-8(14)17-3/h7H,4-6H2,1-3H3,(H3,11,12,16)
InChIKeyZBATTZFAYKUNRI-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.55
Rot. Bonds6

About methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate

methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate (PubChem CID 54943017) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
PubChem CID54943017
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Namemethyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(C)NC(N)=O
InChIInChI=1S/C10H19N3O4/c1-7(12-10(11)16)9(15)13(2)6-4-5-8(14)17-3/h7H,4-6H2,1-3H3,(H3,11,12,16)
InChIKeyZBATTZFAYKUNRI-UHFFFAOYSA-N
XLogP-0.55
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
CID 93371964
2-(carbamoylamino)-N-(5-hydroxypentyl)-N-methylpropanamide
CID 107202680
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate
CID 54997524
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
CID 60714617
N-(3-amino-4-methylpentyl)-2-(carbamoylamino)-N-methylpropanamide
CID 119658379
methyl 4-[1-aminopropan-2-yl(methyl)amino]butanoate
CID 63382982
methyl 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]butanoate
CID 103108728
methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
CID 86917250
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
methyl 4-[2-hydroxyethoxycarbonyl(methyl)amino]butanoate
CID 79345501
methyl 5-[carbamimidoyl(methyl)amino]pentanoate
CID 87620883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate?
The IUPAC name of methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate (CID 54943017) is methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate is COC(=O)CCCN(C)C(=O)C(C)NC(N)=O.
What is the InChIKey of methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate?
The InChIKey is ZBATTZFAYKUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-7(12-10(11)16)9(15)13(2)6-4-5-8(14)17-3/h7H,4-6H2,1-3H3,(H3,11,12,16).
What are the key properties of methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate?
methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate has a molecular weight of 245.28 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate is sourced from PubChem (CID 54943017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).