[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H23ClN2O6 — CID 10893135

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NOC(=O)[C@H](CCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23ClN2O6/c1-12(2,3)20-10(18)15-8(7-14)9(17)22-16-11(19)21-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)(H,16,19)/t8-/m0/s1
InChIKeyUAWMCYOCRVTMSG-QMMMGPOBSA-N
MW338.79 g/mol
LogP2.10
Rot. Bonds3

About [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10893135) has the molecular formula C13H23ClN2O6 and a molecular weight of 338.79 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10893135
Molecular FormulaC13H23ClN2O6
Molecular Weight338.79 g/mol
Exact Mass338.12
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NOC(=O)[C@H](CCl)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23ClN2O6/c1-12(2,3)20-10(18)15-8(7-14)9(17)22-16-11(19)21-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)(H,16,19)/t8-/m0/s1
InChIKeyUAWMCYOCRVTMSG-QMMMGPOBSA-N
XLogP2.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
tert-butyl N-(1,2-dichloroethyl)carbamate
CID 174868050
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 161138429
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10893135) is [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NOC(=O)[C@H](CCl)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UAWMCYOCRVTMSG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H23ClN2O6/c1-12(2,3)20-10(18)15-8(7-14)9(17)22-16-11(19)21-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)(H,16,19)/t8-/m0/s1.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 338.79 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10893135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).