(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid

C14H23N3O4 — CID 177474568

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
SMILESCC(C)n1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H23N3O4/c1-9(2)17-7-10(15-8-17)6-11(12(18)19)16-13(20)21-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyXVFGHZBPWPNOTD-NSHDSACASA-N
MW297.36 g/mol
LogP1.98
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid (PubChem CID 177474568) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
PubChem CID177474568
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
SMILESCC(C)n1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H23N3O4/c1-9(2)17-7-10(15-8-17)6-11(12(18)19)16-13(20)21-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyXVFGHZBPWPNOTD-NSHDSACASA-N
XLogP1.98
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2S)-3-(2-carbamoylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313821
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3367519
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid (CID 177474568) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid is CC(C)n1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid?
The InChIKey is XVFGHZBPWPNOTD-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9(2)17-7-10(15-8-17)6-11(12(18)19)16-13(20)21-14(3,4)5/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 177474568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).