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

C24H28N2O5 — CID 15614978

IUPACethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H28N2O5/c1-3-30-22(27)15-26(21-13-12-19-10-7-11-20(19)14-21)23(28)17(2)25-24(29)31-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,17H,3,7,10-11,15-16H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyXMUMYDBIKOACGB-KRWDZBQOSA-N
MW424.50 g/mol
LogP3.39
Rot. Bonds8

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

ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 15614978) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID15614978
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nameethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C24H28N2O5/c1-3-30-22(27)15-26(21-13-12-19-10-7-11-20(19)14-21)23(28)17(2)25-24(29)31-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,17H,3,7,10-11,15-16H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyXMUMYDBIKOACGB-KRWDZBQOSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 15614978) is ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is CCOC(=O)CN(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc2c(c1)CCC2.
What is the InChIKey of ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is XMUMYDBIKOACGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-22(27)15-26(21-13-12-19-10-7-11-20(19)14-21)23(28)17(2)25-24(29)31-16-18-8-5-4-6-9-18/h4-6,8-9,12-14,17H,3,7,10-11,15-16H2,1-2H3,(H,25,29)/t17-/m0/s1.
What are the key properties of ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 424.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 15614978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).