(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid

C22H23N3O6 — CID 141231525

IUPAC(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
SMILESC[C@H](Oc1ccc(C[C@@H](C(=O)O)N(C)C)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C22H23N3O6/c1-14(21-13-19(23-31-21)16-5-4-6-17(12-16)25(28)29)30-18-9-7-15(8-10-18)11-20(22(26)27)24(2)3/h4-10,12-14,20H,11H2,1-3H3,(H,26,27)/t14-,20-/m0/s1
InChIKeyHMZLFLDXTODPGR-XOBRGWDASA-N
MW425.44 g/mol
LogP3.95
Rot. Bonds9

About (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid

(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid (PubChem CID 141231525) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
PubChem CID141231525
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
SMILESC[C@H](Oc1ccc(C[C@@H](C(=O)O)N(C)C)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C22H23N3O6/c1-14(21-13-19(23-31-21)16-5-4-6-17(12-16)25(28)29)30-18-9-7-15(8-10-18)11-20(22(26)27)24(2)3/h4-10,12-14,20H,11H2,1-3H3,(H,26,27)/t14-,20-/m0/s1
InChIKeyHMZLFLDXTODPGR-XOBRGWDASA-N
XLogP3.95
TPSA118.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
3-(3-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 169224083
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 10225908
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 112841430
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid (CID 141231525) is (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid is C[C@H](Oc1ccc(C[C@@H](C(=O)O)N(C)C)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is HMZLFLDXTODPGR-XOBRGWDASA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14(21-13-19(23-31-21)16-5-4-6-17(12-16)25(28)29)30-18-9-7-15(8-10-18)11-20(22(26)27)24(2)3/h4-10,12-14,20H,11H2,1-3H3,(H,26,27)/t14-,20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 425.44 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 141231525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).