tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C26H32N2O5 — CID 14461633

IUPACtert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H32N2O5/c1-18(27-25(31)32-17-19-9-6-5-7-10-19)24(30)28(16-23(29)33-26(2,3)4)22-14-13-20-11-8-12-21(20)15-22/h5-7,9-10,13-15,18H,8,11-12,16-17H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyKDBFRJNBIXYSQO-SFHVURJKSA-N
MW452.55 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 14461633) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID14461633
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H32N2O5/c1-18(27-25(31)32-17-19-9-6-5-7-10-19)24(30)28(16-23(29)33-26(2,3)4)22-14-13-20-11-8-12-21(20)15-22/h5-7,9-10,13-15,18H,8,11-12,16-17H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyKDBFRJNBIXYSQO-SFHVURJKSA-N
XLogP4.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 14461633) is tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)CCC2.
What is the InChIKey of tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is KDBFRJNBIXYSQO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(27-25(31)32-17-19-9-6-5-7-10-19)24(30)28(16-23(29)33-26(2,3)4)22-14-13-20-11-8-12-21(20)15-22/h5-7,9-10,13-15,18H,8,11-12,16-17H2,1-4H3,(H,27,31)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 452.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 14461633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).