ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate

C18H26N2O5 — CID 70516358

IUPACethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O5/c1-6-24-15(21)12-20(14-10-8-7-9-11-14)16(22)13(2)19-17(23)25-18(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyJEFGZCKXZZJXQH-ZDUSSCGKSA-N
MW350.42 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate

ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate (PubChem CID 70516358) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
PubChem CID70516358
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26N2O5/c1-6-24-15(21)12-20(14-10-8-7-9-11-14)16(22)13(2)19-17(23)25-18(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyJEFGZCKXZZJXQH-ZDUSSCGKSA-N
XLogP2.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
CID 15614986
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 18646922
(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90775589
ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
CID 12042648
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
CID 123344060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate (CID 70516358) is ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate is CCOC(=O)CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate?
The InChIKey is JEFGZCKXZZJXQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-6-24-15(21)12-20(14-10-8-7-9-11-14)16(22)13(2)19-17(23)25-18(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,19,23)/t13-/m0/s1.
What are the key properties of ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate?
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate has a molecular weight of 350.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate is sourced from PubChem (CID 70516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).