methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

C8H13N3O2 — CID 7020801

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyBHLAPZWOGGWVRR-ZETCQYMHSA-N
MW183.21 g/mol
LogP-0.29
Rot. Bonds4

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (PubChem CID 7020801) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
PubChem CID7020801
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyBHLAPZWOGGWVRR-ZETCQYMHSA-N
XLogP-0.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (CID 7020801) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is CN[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The InChIKey is BHLAPZWOGGWVRR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate has a molecular weight of 183.21 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 7020801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).