methyl 3-(3-aminobutan-2-ylamino)propanoate

C8H18N2O2 — CID 142320696

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

About methyl 3-(3-aminobutan-2-ylamino)propanoate

methyl 3-(3-aminobutan-2-ylamino)propanoate (PubChem CID 142320696) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 3-(3-aminobutan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminobutan-2-ylamino)propanoate
PubChem CID142320696
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Namemethyl 3-(3-aminobutan-2-ylamino)propanoate
SMILESCOC(=O)CCNC(C)C(C)N
InChIInChI=1S/C8H18N2O2/c1-6(9)7(2)10-5-4-8(11)12-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyCKDSJDPBCGWMIJ-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 3-[(propan-2-yl)amino]propanoate
CID 12774812
Ethyl 3-((propan-2-yl)amino)propanoate
CID 12636111
N-(1,1-Dimethylethyl)-beta-alanine methyl ester
CID 13530187
Methyl 3-(butylamino)propanoate
CID 15828524
Ethyl 3-(propylamino)butanoate
CID 242423
Ethyl 3-{methyl[2-(methylamino)ethyl]amino}propanoate
CID 64083333
Methyl 3-(3-methylpiperazin-1-yl)propanoate
CID 65449770
Methyl 3-[2-[(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 12057948
Methyl 3-(piperazin-1-yl)propanoate
CID 15343154
Ethyl 3-fluoro-3-(propan-2-ylamino)propanoate
CID 174631550
Ethyl 3-(propan-2-ylamino)butanoate
CID 9989709
Ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 12057950

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminobutan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(3-aminobutan-2-ylamino)propanoate (CID 142320696) is methyl 3-(3-aminobutan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(3-aminobutan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(3-aminobutan-2-ylamino)propanoate is COC(=O)CCNC(C)C(C)N.
What is the InChIKey of methyl 3-(3-aminobutan-2-ylamino)propanoate?
The InChIKey is CKDSJDPBCGWMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(9)7(2)10-5-4-8(11)12-3/h6-7,10H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-(3-aminobutan-2-ylamino)propanoate?
methyl 3-(3-aminobutan-2-ylamino)propanoate 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 3-(3-aminobutan-2-ylamino)propanoate is sourced from PubChem (CID 142320696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).