2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid

C22H26N2O5 — CID 142057141

IUPAC2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(28)23-14-15-10-12-16(13-11-15)18(25)24-22(4,19(26)27)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyRPCODOITYMIHOS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.44
Rot. Bonds6

About 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid

2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid (PubChem CID 142057141) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
PubChem CID142057141
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(28)23-14-15-10-12-16(13-11-15)18(25)24-22(4,19(26)27)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyRPCODOITYMIHOS-UHFFFAOYSA-N
XLogP3.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
CID 41307191
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid (CID 142057141) is 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)NC(C)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid?
The InChIKey is RPCODOITYMIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-21(2,3)29-20(28)23-14-15-10-12-16(13-11-15)18(25)24-22(4,19(26)27)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid?
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 142057141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).