2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid

C16H22N2O5 — CID 139196938

IUPAC2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H22N2O5/c1-15(2,3)23-14(22)17-11-8-6-7-10(9-11)12(19)18-16(4,5)13(20)21/h6-9H,1-5H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyKYKJXTUDZNFLDW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds4

About 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid

2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid (PubChem CID 139196938) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
PubChem CID139196938
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H22N2O5/c1-15(2,3)23-14(22)17-11-8-6-7-10(9-11)12(19)18-16(4,5)13(20)21/h6-9H,1-5H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyKYKJXTUDZNFLDW-UHFFFAOYSA-N
XLogP2.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate
CID 138013847
tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
CID 9191948
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-(piperidin-1-ylcarbamoyl)phenyl]carbamate
CID 9272226
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
tert-butyl N-[3-(3-methylbutylcarbamoyl)phenyl]carbamate
CID 27667153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid (CID 139196938) is 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?
The InChIKey is KYKJXTUDZNFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-15(2,3)23-14(22)17-11-8-6-7-10(9-11)12(19)18-16(4,5)13(20)21/h6-9H,1-5H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 139196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).