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

C11H15N3O4 — CID 107876519

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H15N3O4/c1-3-4-18-11(16)14-9(10(15)17-2)5-8-6-12-7-13-8/h3,6-7,9H,1,4-5H2,2H3,(H,12,13)(H,14,16)/t9-/m0/s1
InChIKeyKBRARKSYZLPENL-VIFPVBQESA-N
MW253.26 g/mol
LogP0.41
Rot. Bonds6

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

methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 107876519) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID107876519
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H15N3O4/c1-3-4-18-11(16)14-9(10(15)17-2)5-8-6-12-7-13-8/h3,6-7,9H,1,4-5H2,2H3,(H,12,13)(H,14,16)/t9-/m0/s1
InChIKeyKBRARKSYZLPENL-VIFPVBQESA-N
XLogP0.41
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
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
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 15408430
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate (CID 107876519) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is KBRARKSYZLPENL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-4-18-11(16)14-9(10(15)17-2)5-8-6-12-7-13-8/h3,6-7,9H,1,4-5H2,2H3,(H,12,13)(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 253.26 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 107876519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).