2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

C16H25N3O4 — CID 103696794

IUPAC2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C1CC1
InChIInChI=1S/C16H25N3O4/c1-5-8-18(15(22)23-16(2,3)4)13(14(20)21)12-9-17-10-19(12)11-6-7-11/h9-11,13H,5-8H2,1-4H3,(H,20,21)
InChIKeyBITVSGJLYVRUSM-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (PubChem CID 103696794) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
PubChem CID103696794
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C1CC1
InChIInChI=1S/C16H25N3O4/c1-5-8-18(15(22)23-16(2,3)4)13(14(20)21)12-9-17-10-19(12)11-6-7-11/h9-11,13H,5-8H2,1-4H3,(H,20,21)
InChIKeyBITVSGJLYVRUSM-UHFFFAOYSA-N
XLogP2.99
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-2-(4-methyl-3-pyridinyl)acetic acid
CID 103822521
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-ethylimidazol-4-yl)acetic acid
CID 103696716
tert-butyl N-[(1R)-1-(3-cyclopropylimidazol-4-yl)ethyl]carbamate
CID 114986138
2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 66116486
ethyl 3-(3-cyclopropylimidazol-4-yl)-3-(dimethylamino)propanoate
CID 66139484
tert-butyl N-[(1R)-1-(3-cyclopentylimidazol-4-yl)ethyl]carbamate
CID 114986145
tert-butyl N-[1-(3-cyclobutylimidazol-4-yl)-2-hydroxyethyl]carbamate
CID 114705783
3-(3-cyclopropylimidazol-4-yl)-3-(diethylamino)propanoic acid
CID 66142290
tert-butyl N-[1-[3-(3-methylcyclopentyl)imidazol-4-yl]ethyl]carbamate
CID 114707734
ethyl 2-(3-cyclopropylimidazol-4-yl)-2-[2-(dimethylamino)ethylamino]acetate
CID 66140830
2-chloro-2-(3-cyclopropylimidazol-4-yl)-N-ethylacetamide
CID 66161732
2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103847225

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The IUPAC name of 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (CID 103696794) is 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.
What is the SMILES notation for 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The canonical SMILES for 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is CCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cncn1C1CC1.
What is the InChIKey of 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The InChIKey is BITVSGJLYVRUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-8-18(15(22)23-16(2,3)4)13(14(20)21)12-9-17-10-19(12)11-6-7-11/h9-11,13H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is sourced from PubChem (CID 103696794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).