zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane

C23H29NO4Zn — CID 146163628

IUPACzinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane
SMILESCC[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C21H24NO4.C2H5.Zn/c1-4-17(20(23)25-2)18(21(24)26-3)19(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16;1-2;/h5-14,17-19H,4H2,1-3H3;1H2,2H3;/q2*-1;+2/t17-,18+,19-;;/m0../s1
InChIKeyHLKIGAHTSYKCLY-SNHXZJKFSA-N
MW448.88 g/mol
LogP5.26
Rot. Bonds8

About zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane

zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane (PubChem CID 146163628) has the molecular formula C23H29NO4Zn and a molecular weight of 448.88 g/mol. Its IUPAC name is zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane.

Molecular Properties

Compound Namezinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane
PubChem CID146163628
Molecular FormulaC23H29NO4Zn
Molecular Weight448.88 g/mol
Exact Mass447.14
IUPAC Namezinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane
SMILESCC[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C21H24NO4.C2H5.Zn/c1-4-17(20(23)25-2)18(21(24)26-3)19(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16;1-2;/h5-14,17-19H,4H2,1-3H3;1H2,2H3;/q2*-1;+2/t17-,18+,19-;;/m0../s1
InChIKeyHLKIGAHTSYKCLY-SNHXZJKFSA-N
XLogP5.26
TPSA66.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
bis(cyclopentane);[(1S,2R)-2-methanidyl-1-phenylbutyl]-phenylazanide;zirconium(4+)
CID 23228662
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate
CID 139094130
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
(2S)-2-amino-N-(1-methoxybutan-2-yl)-2-phenylacetamide
CID 104897960
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268

Frequently Asked Questions

What is the IUPAC name of zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane?
The IUPAC name of zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane (CID 146163628) is zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane.
What is the SMILES notation for zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane?
The canonical SMILES for zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane is CC[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2].
What is the InChIKey of zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane?
The InChIKey is HLKIGAHTSYKCLY-SNHXZJKFSA-N. The full InChI is InChI=1S/C21H24NO4.C2H5.Zn/c1-4-17(20(23)25-2)18(21(24)26-3)19(15-11-7-5-8-12-15)22-16-13-9-6-10-14-16;1-2;/h5-14,17-19H,4H2,1-3H3;1H2,2H3;/q2*-1;+2/t17-,18+,19-;;/m0../s1.
What are the key properties of zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane?
zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane has a molecular weight of 448.88 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane is sourced from PubChem (CID 146163628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).