1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate

C21H26N4O5 — CID 10597882

IUPAC1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(C#N)[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)16(10-18(26)29-4)25-19(27)14(23)9-13-12-7-5-6-8-15(12)24-17(13)11-22/h5-8,14,16,24H,9-10,23H2,1-4H3,(H,25,27)/t14-,16-/m1/s1
InChIKeyGMEVTTYNALZMGH-GDBMZVCRSA-N
MW414.46 g/mol
LogP1.30
Rot. Bonds7

About 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate

1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate (PubChem CID 10597882) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate
PubChem CID10597882
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(C#N)[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)16(10-18(26)29-4)25-19(27)14(23)9-13-12-7-5-6-8-15(12)24-17(13)11-22/h5-8,14,16,24H,9-10,23H2,1-4H3,(H,25,27)/t14-,16-/m1/s1
InChIKeyGMEVTTYNALZMGH-GDBMZVCRSA-N
XLogP1.30
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
CID 10742896
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 154721073
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
CID 172764969
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate (CID 10597882) is 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(C#N)[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate?
The InChIKey is GMEVTTYNALZMGH-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)16(10-18(26)29-4)25-19(27)14(23)9-13-12-7-5-6-8-15(12)24-17(13)11-22/h5-8,14,16,24H,9-10,23H2,1-4H3,(H,25,27)/t14-,16-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate?
1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate has a molecular weight of 414.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate is sourced from PubChem (CID 10597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).