methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate

C11H19N3O2 — CID 94133695

IUPACmethyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCCCn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(11(15)16-2)8-12-4-3-6-14-7-5-13-9-14/h5,7,9-10,12H,3-4,6,8H2,1-2H3/t10-/m0/s1
InChIKeyYMFYIOWJZXPKPG-JTQLQIEISA-N
MW225.29 g/mol
LogP0.67
Rot. Bonds7

About methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate

methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate (PubChem CID 94133695) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
PubChem CID94133695
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCCCn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(11(15)16-2)8-12-4-3-6-14-7-5-13-9-14/h5,7,9-10,12H,3-4,6,8H2,1-2H3/t10-/m0/s1
InChIKeyYMFYIOWJZXPKPG-JTQLQIEISA-N
XLogP0.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
(2R)-N-(3-imidazol-1-ylpropyl)-2-methylpentan-1-amine
CID 28993669
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989768
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
(3-imidazol-1-ylpropylamino)methyl formate
CID 142974102
3-imidazol-1-ylpropylurea
CID 22179621
3-(4-imidazol-1-ylbutylamino)-N-propan-2-ylpropanamide
CID 62625374
N-butan-2-yl-3-(3-imidazol-1-ylpropylamino)propanamide
CID 54961391
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate (CID 94133695) is methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate is COC(=O)[C@@H](C)CNCCCn1ccnc1.
What is the InChIKey of methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate?
The InChIKey is YMFYIOWJZXPKPG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(11(15)16-2)8-12-4-3-6-14-7-5-13-9-14/h5,7,9-10,12H,3-4,6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate?
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate is sourced from PubChem (CID 94133695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).