2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid

C22H25N3O5 — CID 135261196

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)O
InChIInChI=1S/C22H25N3O5/c1-21(2,3)30-20(28)25-22(4,19(26)27)13-14-5-7-15(8-6-14)29-17-10-12-24-18-16(17)9-11-23-18/h5-12H,13H2,1-4H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyXVVQLCPNGYXNPN-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.27
Rot. Bonds6

About 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid (PubChem CID 135261196) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
PubChem CID135261196
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)O
InChIInChI=1S/C22H25N3O5/c1-21(2,3)30-20(28)25-22(4,19(26)27)13-14-5-7-15(8-6-14)29-17-10-12-24-18-16(17)9-11-23-18/h5-12H,13H2,1-4H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyXVVQLCPNGYXNPN-UHFFFAOYSA-N
XLogP4.27
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
4-(4-butoxyphenoxy)-1H-pyrrolo[2,3-b]pyridine
CID 71016217
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid
CID 67360706
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
N-cyclohexyl-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 142405243
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146275071
3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 142405268
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
CID 66962000
ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 59151348
2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260912
tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate
CID 143030901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid (CID 135261196) is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(C)(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid?
The InChIKey is XVVQLCPNGYXNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-21(2,3)30-20(28)25-22(4,19(26)27)13-14-5-7-15(8-6-14)29-17-10-12-24-18-16(17)9-11-23-18/h5-12H,13H2,1-4H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid?
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid has a molecular weight of 411.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 135261196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).