methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C19H32N2O7 — CID 10787166

IUPACmethyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C19H32N2O7/c1-9-10-27-17(24)13(11(2)3)20-15(22)12(4)14(16(23)26-8)21-18(25)28-19(5,6)7/h9,11-14H,1,10H2,2-8H3,(H,20,22)(H,21,25)/t12-,13-,14+/m0/s1
InChIKeyPRZFQJXJXQREET-MELADBBJSA-N
MW400.47 g/mol
LogP1.56
Rot. Bonds9

About methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10787166) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10787166
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namemethyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(C)C
InChIInChI=1S/C19H32N2O7/c1-9-10-27-17(24)13(11(2)3)20-15(22)12(4)14(16(23)26-8)21-18(25)28-19(5,6)7/h9,11-14H,1,10H2,2-8H3,(H,20,22)(H,21,25)/t12-,13-,14+/m0/s1
InChIKeyPRZFQJXJXQREET-MELADBBJSA-N
XLogP1.56
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
methyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pent-4-enoate
CID 10527135
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10787166) is methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is C=CCOC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is PRZFQJXJXQREET-MELADBBJSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-9-10-27-17(24)13(11(2)3)20-15(22)12(4)14(16(23)26-8)21-18(25)28-19(5,6)7/h9,11-14H,1,10H2,2-8H3,(H,20,22)(H,21,25)/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 10787166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).