[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate

C30H38N2O5 — CID 57021946

IUPAC[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OC(=O)[C@@H](N)Cc1ccccc1)N(C(=O)OCc1ccccc1)C1CC2CCC1C2
InChIInChI=1S/C30H38N2O5/c1-30(2,3)26(28(34)37-27(33)24(31)17-20-10-6-4-7-11-20)32(25-18-22-14-15-23(25)16-22)29(35)36-19-21-12-8-5-9-13-21/h4-13,22-26H,14-19,31H2,1-3H3/t22?,23?,24-,25?,26?/m0/s1
InChIKeyDGBJYBVKMKTFFS-MSZXXECISA-N
MW506.64 g/mol
LogP4.87
Rot. Bonds8

About [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate

[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 57021946) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate
PubChem CID57021946
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OC(=O)[C@@H](N)Cc1ccccc1)N(C(=O)OCc1ccccc1)C1CC2CCC1C2
InChIInChI=1S/C30H38N2O5/c1-30(2,3)26(28(34)37-27(33)24(31)17-20-10-6-4-7-11-20)32(25-18-22-14-15-23(25)16-22)29(35)36-19-21-12-8-5-9-13-21/h4-13,22-26H,14-19,31H2,1-3H3/t22?,23?,24-,25?,26?/m0/s1
InChIKeyDGBJYBVKMKTFFS-MSZXXECISA-N
XLogP4.87
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate (CID 57021946) is [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate is CC(C)(C)C(C(=O)OC(=O)[C@@H](N)Cc1ccccc1)N(C(=O)OCc1ccccc1)C1CC2CCC1C2.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is DGBJYBVKMKTFFS-MSZXXECISA-N. The full InChI is InChI=1S/C30H38N2O5/c1-30(2,3)26(28(34)37-27(33)24(31)17-20-10-6-4-7-11-20)32(25-18-22-14-15-23(25)16-22)29(35)36-19-21-12-8-5-9-13-21/h4-13,22-26H,14-19,31H2,1-3H3/t22?,23?,24-,25?,26?/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate?
[(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 506.64 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] 2-[2-bicyclo[2.2.1]heptanyl(phenylmethoxycarbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 57021946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).