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

C20H26BrN3O5 — CID 10742896

IUPAC1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(Br)[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN3O5/c1-20(2,3)29-19(27)15(10-16(25)28-4)24-18(26)13(22)9-12-11-7-5-6-8-14(11)23-17(12)21/h5-8,13,15,23H,9-10,22H2,1-4H3,(H,24,26)/t13-,15-/m1/s1
InChIKeyMWPIIKKULDHNRM-UKRRQHHQSA-N
MW468.35 g/mol
LogP2.19
Rot. Bonds7

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

1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate (PubChem CID 10742896) has the molecular formula C20H26BrN3O5 and a molecular weight of 468.35 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
PubChem CID10742896
Molecular FormulaC20H26BrN3O5
Molecular Weight468.35 g/mol
Exact Mass467.11
IUPAC Name1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(Br)[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN3O5/c1-20(2,3)29-19(27)15(10-16(25)28-4)24-18(26)13(22)9-12-11-7-5-6-8-14(11)23-17(12)21/h5-8,13,15,23H,9-10,22H2,1-4H3,(H,24,26)/t13-,15-/m1/s1
InChIKeyMWPIIKKULDHNRM-UKRRQHHQSA-N
XLogP2.19
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-cyano-1H-indol-3-yl)propanoyl]amino]butanedioate
CID 10597882
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
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
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-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-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate (CID 10742896) is 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-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-bromo-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-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)[C@H](N)Cc1c(Br)[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-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate?
The InChIKey is MWPIIKKULDHNRM-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H26BrN3O5/c1-20(2,3)29-19(27)15(10-16(25)28-4)24-18(26)13(22)9-12-11-7-5-6-8-14(11)23-17(12)21/h5-8,13,15,23H,9-10,22H2,1-4H3,(H,24,26)/t13-,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate?
1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate has a molecular weight of 468.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate is sourced from PubChem (CID 10742896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).