1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid

C24H34N2O5 — CID 118511940

IUPAC1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)c1c(C(=O)O)ccn1C(C)(C)C
InChIInChI=1S/C24H34N2O5/c1-23(2,3)26-14-12-18(21(27)28)20(26)19(25-22(29)31-24(4,5)6)13-15-30-16-17-10-8-7-9-11-17/h7-12,14,19H,13,15-16H2,1-6H3,(H,25,29)(H,27,28)
InChIKeyPDMDLJHQJVUXRS-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.11
Rot. Bonds8

About 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid

1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid (PubChem CID 118511940) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid
PubChem CID118511940
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)c1c(C(=O)O)ccn1C(C)(C)C
InChIInChI=1S/C24H34N2O5/c1-23(2,3)26-14-12-18(21(27)28)20(26)19(25-22(29)31-24(4,5)6)13-15-30-16-17-10-8-7-9-11-17/h7-12,14,19H,13,15-16H2,1-6H3,(H,25,29)(H,27,28)
InChIKeyPDMDLJHQJVUXRS-UHFFFAOYSA-N
XLogP5.11
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid (CID 118511940) is 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)NC(CCOCc1ccccc1)c1c(C(=O)O)ccn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid?
The InChIKey is PDMDLJHQJVUXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-23(2,3)26-14-12-18(21(27)28)20(26)19(25-22(29)31-24(4,5)6)13-15-30-16-17-10-8-7-9-11-17/h7-12,14,19H,13,15-16H2,1-6H3,(H,25,29)(H,27,28).
What are the key properties of 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid?
1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 118511940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).