ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

C24H34N2O5 — CID 18652518

IUPACethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1CC2CCC1C2
InChIInChI=1S/C24H34N2O5/c1-4-30-21(27)14-26(20-13-18-10-11-19(20)12-18)23(28)22(16(2)3)25-24(29)31-15-17-8-6-5-7-9-17/h5-9,16,18-20,22H,4,10-15H2,1-3H3,(H,25,29)/t18?,19?,20?,22-/m0/s1
InChIKeyBXMZGCROTSMWDC-JJECGNGTSA-N
MW430.55 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (PubChem CID 18652518) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
PubChem CID18652518
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Nameethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1CC2CCC1C2
InChIInChI=1S/C24H34N2O5/c1-4-30-21(27)14-26(20-13-18-10-11-19(20)12-18)23(28)22(16(2)3)25-24(29)31-15-17-8-6-5-7-9-17/h5-9,16,18-20,22H,4,10-15H2,1-3H3,(H,25,29)/t18?,19?,20?,22-/m0/s1
InChIKeyBXMZGCROTSMWDC-JJECGNGTSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (CID 18652518) is ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is CCOC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1CC2CCC1C2.
What is the InChIKey of ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The InChIKey is BXMZGCROTSMWDC-JJECGNGTSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-4-30-21(27)14-26(20-13-18-10-11-19(20)12-18)23(28)22(16(2)3)25-24(29)31-15-17-8-6-5-7-9-17/h5-9,16,18-20,22H,4,10-15H2,1-3H3,(H,25,29)/t18?,19?,20?,22-/m0/s1.
What are the key properties of ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate has a molecular weight of 430.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bicyclo[2.2.1]heptanyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 18652518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).