(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid

C24H26N2O6 — CID 175093928

IUPAC(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26(22(29)31-15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-25-19-12-8-7-11-18(17)19/h4-12,14,20,25H,13,15H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyNOGVSHOBXBEVAX-HXUWFJFHSA-N
MW438.48 g/mol
LogP4.74
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid (PubChem CID 175093928) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
PubChem CID175093928
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26(22(29)31-15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-25-19-12-8-7-11-18(17)19/h4-12,14,20,25H,13,15H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyNOGVSHOBXBEVAX-HXUWFJFHSA-N
XLogP4.74
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
benzyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 174667754
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 68801617
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid (CID 175093928) is (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid?
The InChIKey is NOGVSHOBXBEVAX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2,3)32-23(30)26(22(29)31-15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-25-19-12-8-7-11-18(17)19/h4-12,14,20,25H,13,15H2,1-3H3,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid has a molecular weight of 438.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 175093928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).