methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate

C9H18N2O3 — CID 81087612

IUPACmethyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CC(C)CN
InChIInChI=1S/C9H18N2O3/c1-7(6-10)5-8(12)11-4-3-9(13)14-2/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyHBAUPRXTMKIICH-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.35
Rot. Bonds6

About methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate

methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate (PubChem CID 81087612) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
PubChem CID81087612
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CC(C)CN
InChIInChI=1S/C9H18N2O3/c1-7(6-10)5-8(12)11-4-3-9(13)14-2/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyHBAUPRXTMKIICH-UHFFFAOYSA-N
XLogP-0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
ethyl 3-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011532
4-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 81086754
methyl 3-[[(E)-3-methylhex-4-enoyl]amino]propanoate
CID 141368718
4-amino-3-methyl-N-(2-methylsulfinylethyl)butanamide
CID 115739206
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393
4-amino-N-(3-butoxypropyl)-3-methylbutanamide
CID 115737913
4-amino-N-[(2S)-2-hydroxypropyl]-3-methylbutanamide
CID 107221231
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741
methyl 3-(6-aminohexanoylamino)propanoate
CID 61252126
methyl 3-(3-phenylbutanoylamino)propanoate
CID 78784490

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate (CID 81087612) is methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate is COC(=O)CCNC(=O)CC(C)CN.
What is the InChIKey of methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate?
The InChIKey is HBAUPRXTMKIICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(6-10)5-8(12)11-4-3-9(13)14-2/h7H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate?
methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate has a molecular weight of 202.25 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate is sourced from PubChem (CID 81087612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).