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

C21H28N2O6 — CID 175089869

IUPAC(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)23(19(27)29-21(4,5)6)16(17(24)25)11-13-12-22-15-10-8-7-9-14(13)15/h7-10,12,16,22H,11H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyAEXFPSPMCCQJFU-MRXNPFEDSA-N
MW404.46 g/mol
LogP4.34
Rot. Bonds4

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

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175089869) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID175089869
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)23(19(27)29-21(4,5)6)16(17(24)25)11-13-12-22-15-10-8-7-9-14(13)15/h7-10,12,16,22H,11H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyAEXFPSPMCCQJFU-MRXNPFEDSA-N
XLogP4.34
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(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
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 69269461
(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
CID 174583493
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 175089869) is (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AEXFPSPMCCQJFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)23(19(27)29-21(4,5)6)16(17(24)25)11-13-12-22-15-10-8-7-9-14(13)15/h7-10,12,16,22H,11H2,1-6H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175089869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).