methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate

C9H18N2O4 — CID 81089164

IUPACmethyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
SMILESCOCC(N)C(=O)NCCCC(=O)OC
InChIInChI=1S/C9H18N2O4/c1-14-6-7(10)9(13)11-5-3-4-8(12)15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyXSBGFXVBGDPLFX-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.97
Rot. Bonds7

About methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate

methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate (PubChem CID 81089164) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
PubChem CID81089164
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Namemethyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
SMILESCOCC(N)C(=O)NCCCC(=O)OC
InChIInChI=1S/C9H18N2O4/c1-14-6-7(10)9(13)11-5-3-4-8(12)15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyXSBGFXVBGDPLFX-UHFFFAOYSA-N
XLogP-0.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-amino-3-methoxypropanoyl)amino]pentanoic acid
CID 81088250
methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
CID 123593299
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
2-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 81088978
methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
CID 123416105
methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
CID 104904977
methyl 3-(2-aminobutanoylamino)propanoate
CID 61252896
2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-methoxypropanamide
CID 81089376
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
2-amino-3-methoxy-N-(3-methoxy-2-methylpropyl)propanamide
CID 81089502
2-amino-5-methoxy-N-(3-methoxypropyl)pentanamide
CID 81081158
methyl 4-(2-bromobutanoylamino)butanoate
CID 62855279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate (CID 81089164) is methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate is COCC(N)C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate?
The InChIKey is XSBGFXVBGDPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-14-6-7(10)9(13)11-5-3-4-8(12)15-2/h7H,3-6,10H2,1-2H3,(H,11,13).
What are the key properties of methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate?
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate has a molecular weight of 218.25 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate is sourced from PubChem (CID 81089164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).