methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate

C13H23N3O2 — CID 66130342

IUPACmethyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
SMILESCCCn1cncc1CN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-6-16-9-14-7-11(16)8-15-12(10(2)3)13(17)18-4/h7,9-10,12,15H,5-6,8H2,1-4H3/t12-/m0/s1
InChIKeyPBDWHFVMIZEOON-LBPRGKRZSA-N
MW253.35 g/mol
LogP1.58
Rot. Bonds7

About methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate

methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate (PubChem CID 66130342) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
PubChem CID66130342
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
SMILESCCCn1cncc1CN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H23N3O2/c1-5-6-16-9-14-7-11(16)8-15-12(10(2)3)13(17)18-4/h7,9-10,12,15H,5-6,8H2,1-4H3/t12-/m0/s1
InChIKeyPBDWHFVMIZEOON-LBPRGKRZSA-N
XLogP1.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
4-methyl-3-[(3-propylimidazol-4-yl)methylamino]pentan-1-ol
CID 106348786
methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
CID 66130533
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
N-propan-2-yl-2-[(3-propylimidazol-4-yl)methylamino]acetamide
CID 66132937
1-piperidin-1-yl-2-[(3-propylimidazol-4-yl)methylamino]propan-1-one
CID 66130168
5-methyl-N-[(3-propylimidazol-4-yl)methyl]hexan-2-amine
CID 66133962
2-methoxy-N-[(3-propylimidazol-4-yl)methyl]propan-1-amine
CID 102696680
3-methyl-1-(3-propylimidazol-4-yl)butan-2-amine
CID 115347460
(1S)-N-[(3-propylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405734
4-[5-[(propan-2-ylamino)methyl]imidazol-1-yl]butanamide
CID 66146111
N-[(3-propylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 66133954

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate (CID 66130342) is methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate is CCCn1cncc1CN[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate?
The InChIKey is PBDWHFVMIZEOON-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-6-16-9-14-7-11(16)8-15-12(10(2)3)13(17)18-4/h7,9-10,12,15H,5-6,8H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate has a molecular weight of 253.35 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 66130342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).