2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid

C14H19NO5 — CID 175598064

IUPAC2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid
SMILESCC(C)OC(=O)ON(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-10(2)19-14(18)20-15(3)12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)
InChIKeyIBWNCRYLIOLTRR-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.09
Rot. Bonds6

About 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid

2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid (PubChem CID 175598064) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid
PubChem CID175598064
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid
SMILESCC(C)OC(=O)ON(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-10(2)19-14(18)20-15(3)12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)
InChIKeyIBWNCRYLIOLTRR-UHFFFAOYSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
CID 160513351
CID 160513351
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid (CID 175598064) is 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid is CC(C)OC(=O)ON(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid?
The InChIKey is IBWNCRYLIOLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(2)19-14(18)20-15(3)12(13(16)17)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid?
2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175598064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).