tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C16H33N3O4 — CID 137379314

IUPACtert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)CN(N)C(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O4/c1-11(2)9-19(17)14(21)18-12(10-22-15(3,4)5)13(20)23-16(6,7)8/h11-12H,9-10,17H2,1-8H3,(H,18,21)
InChIKeyQBKJONSOWPTYIP-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.05
Rot. Bonds6

About tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 137379314) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID137379314
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Nametert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)CN(N)C(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O4/c1-11(2)9-19(17)14(21)18-12(10-22-15(3,4)5)13(20)23-16(6,7)8/h11-12H,9-10,17H2,1-8H3,(H,18,21)
InChIKeyQBKJONSOWPTYIP-UHFFFAOYSA-N
XLogP2.05
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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 (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096152
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 131720161
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 68550229
tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 153486880
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 89152720
methyl 2-(ethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 4204339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 137379314) is tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)CN(N)C(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is QBKJONSOWPTYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-11(2)9-19(17)14(21)18-12(10-22-15(3,4)5)13(20)23-16(6,7)8/h11-12H,9-10,17H2,1-8H3,(H,18,21).
What are the key properties of tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 331.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino(2-methylpropyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 137379314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).