methyl 4-amino-2-(propan-2-ylamino)butanoate

C8H18N2O2 — CID 105435859

IUPACmethyl 4-amino-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN)NC(C)C
InChIInChI=1S/C8H18N2O2/c1-6(2)10-7(4-5-9)8(11)12-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyZBGCVUUOQTVKPR-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.13
Rot. Bonds5

About methyl 4-amino-2-(propan-2-ylamino)butanoate

methyl 4-amino-2-(propan-2-ylamino)butanoate (PubChem CID 105435859) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 4-amino-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(propan-2-ylamino)butanoate
PubChem CID105435859
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Namemethyl 4-amino-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN)NC(C)C
InChIInChI=1S/C8H18N2O2/c1-6(2)10-7(4-5-9)8(11)12-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyZBGCVUUOQTVKPR-UHFFFAOYSA-N
XLogP-0.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
methyl 2-(propan-2-ylamino)-4-[propan-2-yl(propyl)amino]butanoate
CID 63028441
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl 4-cycloheptyloxy-2-(propan-2-ylamino)butanoate
CID 55143758
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
methyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(propan-2-ylamino)butanoate
CID 115561460
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
4-amino-2-methyl-N-propan-2-ylbutanamide
CID 80541541

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-amino-2-(propan-2-ylamino)butanoate (CID 105435859) is methyl 4-amino-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-amino-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-amino-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN)NC(C)C.
What is the InChIKey of methyl 4-amino-2-(propan-2-ylamino)butanoate?
The InChIKey is ZBGCVUUOQTVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(2)10-7(4-5-9)8(11)12-3/h6-7,10H,4-5,9H2,1-3H3.
What are the key properties of methyl 4-amino-2-(propan-2-ylamino)butanoate?
methyl 4-amino-2-(propan-2-ylamino)butanoate has a molecular weight of 174.24 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 105435859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).