2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate

C15H23N3O3 — CID 90700771

IUPAC2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)OCC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-6-13(19)18(5)12(7-11-8-16-10-17-11)14(20)21-9-15(2,3)4/h6,8,10,12H,1,7,9H2,2-5H3,(H,16,17)/t12-/m0/s1
InChIKeyMUJMFVXJJRVBPW-LBPRGKRZSA-N
MW293.37 g/mol
LogP1.55
Rot. Bonds6

About 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate

2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate (PubChem CID 90700771) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
PubChem CID90700771
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)OCC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-6-13(19)18(5)12(7-11-8-16-10-17-11)14(20)21-9-15(2,3)4/h6,8,10,12H,1,7,9H2,2-5H3,(H,16,17)/t12-/m0/s1
InChIKeyMUJMFVXJJRVBPW-LBPRGKRZSA-N
XLogP1.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
2,2-dimethylpropyl 4-(1H-imidazol-5-ylmethyl)piperazine-1-carboxylate
CID 159801714
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
2-amino-3-(1H-imidazol-5-yl)propanoic acid;prop-2-enoic acid
CID 175540371
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172
ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
CID 21198317
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate (CID 90700771) is 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate?
The InChIKey is MUJMFVXJJRVBPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-6-13(19)18(5)12(7-11-8-16-10-17-11)14(20)21-9-15(2,3)4/h6,8,10,12H,1,7,9H2,2-5H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate?
2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate has a molecular weight of 293.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 90700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).