methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate

C13H22N2O6 — CID 86674523

IUPACmethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C13H22N2O6/c1-7(14-12(19)21-13(3,4)5)10(17)15-9(8(2)16)11(18)20-6/h7,9H,1-6H3,(H,14,19)(H,15,17)/t7-,9-/m0/s1
InChIKeyMLXIPPUHFCUSDV-CBAPKCEASA-N
MW302.33 g/mol
LogP0.15
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate (PubChem CID 86674523) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
PubChem CID86674523
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C13H22N2O6/c1-7(14-12(19)21-13(3,4)5)10(17)15-9(8(2)16)11(18)20-6/h7,9H,1-6H3,(H,14,19)(H,15,17)/t7-,9-/m0/s1
InChIKeyMLXIPPUHFCUSDV-CBAPKCEASA-N
XLogP0.15
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate with MolForge

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 11046237
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate (CID 86674523) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate?
The InChIKey is MLXIPPUHFCUSDV-CBAPKCEASA-N. The full InChI is InChI=1S/C13H22N2O6/c1-7(14-12(19)21-13(3,4)5)10(17)15-9(8(2)16)11(18)20-6/h7,9H,1-6H3,(H,14,19)(H,15,17)/t7-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate?
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate has a molecular weight of 302.33 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate is sourced from PubChem (CID 86674523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).