(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C21H23N3O4 — CID 10571887

IUPAC(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](N)Cc2ccc3c(c2)OCO3)C(=O)N1C
InChIInChI=1S/C21H23N3O4/c1-13-19(15-6-4-3-5-7-15)24(21(26)23(13)2)20(25)16(22)10-14-8-9-17-18(11-14)28-12-27-17/h3-9,11,13,16,19H,10,12,22H2,1-2H3/t13-,16-,19-/m0/s1
InChIKeyVTRGFNAUYYLXPH-AXHNFQJDSA-N
MW381.43 g/mol
LogP2.31
Rot. Bonds4

About (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 10571887) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID10571887
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](N)Cc2ccc3c(c2)OCO3)C(=O)N1C
InChIInChI=1S/C21H23N3O4/c1-13-19(15-6-4-3-5-7-15)24(21(26)23(13)2)20(25)16(22)10-14-8-9-17-18(11-14)28-12-27-17/h3-9,11,13,16,19H,10,12,22H2,1-2H3/t13-,16-,19-/m0/s1
InChIKeyVTRGFNAUYYLXPH-AXHNFQJDSA-N
XLogP2.31
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
N-[2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-oxoethyl]-N-formylformamide
CID 101112759
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
trans-(1R,2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 11921763
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 10571887) is (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](N)Cc2ccc3c(c2)OCO3)C(=O)N1C.
What is the InChIKey of (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is VTRGFNAUYYLXPH-AXHNFQJDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-19(15-6-4-3-5-7-15)24(21(26)23(13)2)20(25)16(22)10-14-8-9-17-18(11-14)28-12-27-17/h3-9,11,13,16,19H,10,12,22H2,1-2H3/t13-,16-,19-/m0/s1.
What are the key properties of (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 10571887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).