tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C11H18N4O3 — CID 18645442

IUPACtert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-8(9(12)16)4-7-5-13-6-14-7/h5-6,8H,4H2,1-3H3,(H2,12,16)(H,13,14)(H,15,17)/t8-/m0/s1
InChIKeyUHDPIQGCHXKJPJ-QMMMGPOBSA-N
MW254.29 g/mol
LogP0.33
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 18645442) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID18645442
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-8(9(12)16)4-7-5-13-6-14-7/h5-6,8H,4H2,1-3H3,(H2,12,16)(H,13,14)(H,15,17)/t8-/m0/s1
InChIKeyUHDPIQGCHXKJPJ-QMMMGPOBSA-N
XLogP0.33
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
tert-butyl N-[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-propanoylhydrazinyl)ethyl]amino]propan-2-yl]carbamate
CID 131712290
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90261738
methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
CID 6711121
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
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(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 18645442) is tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UHDPIQGCHXKJPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)15-8(9(12)16)4-7-5-13-6-14-7/h5-6,8H,4H2,1-3H3,(H2,12,16)(H,13,14)(H,15,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 254.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18645442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).