methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate

C13H21N3O4 — CID 10334021

IUPACmethyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCCCc1cnc[nH]1)C(C)C
InChIInChI=1S/C13H21N3O4/c1-9(2)11(12(17)19-3)16-13(18)20-6-4-5-10-7-14-8-15-10/h7-9,11H,4-6H2,1-3H3,(H,14,15)(H,16,18)/t11-/m0/s1
InChIKeyZHSOZQBVETXYTO-NSHDSACASA-N
MW283.33 g/mol
LogP1.27
Rot. Bonds7

About methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate

methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate (PubChem CID 10334021) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
PubChem CID10334021
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namemethyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCCCc1cnc[nH]1)C(C)C
InChIInChI=1S/C13H21N3O4/c1-9(2)11(12(17)19-3)16-13(18)20-6-4-5-10-7-14-8-15-10/h7-9,11H,4-6H2,1-3H3,(H,14,15)(H,16,18)/t11-/m0/s1
InChIKeyZHSOZQBVETXYTO-NSHDSACASA-N
XLogP1.27
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
3-(1H-imidazol-5-yl)propyl N-(2,2-dimethylpropyl)carbamate;3-(1H-imidazol-5-yl)propyl N-(2-methylbutan-2-yl)carbamate
CID 67730620
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate (CID 10334021) is methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)OCCCc1cnc[nH]1)C(C)C.
What is the InChIKey of methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate?
The InChIKey is ZHSOZQBVETXYTO-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)11(12(17)19-3)16-13(18)20-6-4-5-10-7-14-8-15-10/h7-9,11H,4-6H2,1-3H3,(H,14,15)(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate?
methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(1H-imidazol-5-yl)propoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 10334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).