(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H21N3O4 — CID 11587430

IUPAC(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CC2)[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)17-10(12(18)19)6-9-7-15-11(16-9)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,15,16)(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyQUCKVPIKTDWRDH-JTQLQIEISA-N
MW295.34 g/mol
LogP1.81
Rot. Bonds5

About (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11587430) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11587430
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CC2)[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)17-10(12(18)19)6-9-7-15-11(16-9)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,15,16)(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyQUCKVPIKTDWRDH-JTQLQIEISA-N
XLogP1.81
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
CID 11687995
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118706268
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44597947
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate
CID 11589260
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881636
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11587430) is (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CC2)[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QUCKVPIKTDWRDH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)17-10(12(18)19)6-9-7-15-11(16-9)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,15,16)(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11587430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).