2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid

C18H26N2O5 — CID 174370152

IUPAC2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)C(=O)N(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(24)18(4,5)15(23)20(19)13(14(21)22)11-12-9-7-6-8-10-12/h6-10,13H,11,19H2,1-5H3,(H,21,22)
InChIKeyPMNROEVUJOFCJF-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.75
Rot. Bonds6

About 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid

2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174370152) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid
PubChem CID174370152
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)C(=O)N(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(24)18(4,5)15(23)20(19)13(14(21)22)11-12-9-7-6-8-10-12/h6-10,13H,11,19H2,1-5H3,(H,21,22)
InChIKeyPMNROEVUJOFCJF-UHFFFAOYSA-N
XLogP1.75
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167361
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175077000
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167455
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
2-[amino-(2-hydrazinylacetyl)amino]-3-phenylpropanoic acid
CID 143862419
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid (CID 174370152) is 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)C(C)(C)C(=O)N(N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PMNROEVUJOFCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-17(2,3)25-16(24)18(4,5)15(23)20(19)13(14(21)22)11-12-9-7-6-8-10-12/h6-10,13H,11,19H2,1-5H3,(H,21,22).
What are the key properties of 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid?
2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174370152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).