(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid

C22H29N3O5 — CID 157259744

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC(=O)c1ccc(OCc2nccn2C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H29N3O5/c1-14(21(28)29)24-20(27)17(22(2,3)4)12-18(26)15-6-8-16(9-7-15)30-13-19-23-10-11-25(19)5/h6-11,14,17H,12-13H2,1-5H3,(H,24,27)(H,28,29)/t14-,17+/m0/s1
InChIKeyAXHVYYDCPPZSFE-WMLDXEAASA-N
MW415.49 g/mol
LogP2.82
Rot. Bonds9

About (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid (PubChem CID 157259744) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid
PubChem CID157259744
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC(=O)c1ccc(OCc2nccn2C)cc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H29N3O5/c1-14(21(28)29)24-20(27)17(22(2,3)4)12-18(26)15-6-8-16(9-7-15)30-13-19-23-10-11-25(19)5/h6-11,14,17H,12-13H2,1-5H3,(H,24,27)(H,28,29)/t14-,17+/m0/s1
InChIKeyAXHVYYDCPPZSFE-WMLDXEAASA-N
XLogP2.82
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
CID 148574220
N-(2-anilino-3-methylbutyl)-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55793957
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727
4-[(1-methylimidazol-2-yl)methoxy]-N-[(1R)-1-phenylbutyl]benzamide
CID 51952155
3-amino-2-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]butanamide;dihydrochloride
CID 120503212
4-[(1-methylimidazol-2-yl)methoxy]-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 55975100
4-[(1-methylimidazol-2-yl)methoxy]-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 51952153
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
N-[4-(carbamoylamino)phenyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55793990
methyl 4-[[4-[(1-methylimidazol-2-yl)methoxy]benzoyl]amino]benzoate
CID 47038275
4-[(1-methylimidazol-2-yl)methoxy]-N-(2-propan-2-yloxyphenyl)benzamide
CID 55873336
2-methyl-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60956793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid (CID 157259744) is (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CC(=O)c1ccc(OCc2nccn2C)cc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid?
The InChIKey is AXHVYYDCPPZSFE-WMLDXEAASA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(21(28)29)24-20(27)17(22(2,3)4)12-18(26)15-6-8-16(9-7-15)30-13-19-23-10-11-25(19)5/h6-11,14,17H,12-13H2,1-5H3,(H,24,27)(H,28,29)/t14-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-[2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-oxoethyl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 157259744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).