dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate

C19H24N2O6 — CID 173478356

IUPACdimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate
SMILESCOC(=O)C=C(/C=C(\N)C(C)(C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-19(2,21-18(24)27-12-13-8-6-5-7-9-13)15(20)10-14(17(23)26-4)11-16(22)25-3/h5-11H,12,20H2,1-4H3,(H,21,24)/b14-11?,15-10-
InChIKeySADBKOLDXGKHRV-SMKRHZLGSA-N
MW376.41 g/mol
LogP1.81
Rot. Bonds7

About dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate

dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate (PubChem CID 173478356) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate
PubChem CID173478356
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namedimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate
SMILESCOC(=O)C=C(/C=C(\N)C(C)(C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-19(2,21-18(24)27-12-13-8-6-5-7-9-13)15(20)10-14(17(23)26-4)11-16(22)25-3/h5-11H,12,20H2,1-4H3,(H,21,24)/b14-11?,15-10-
InChIKeySADBKOLDXGKHRV-SMKRHZLGSA-N
XLogP1.81
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate (CID 173478356) is dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate is COC(=O)C=C(/C=C(\N)C(C)(C)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate?
The InChIKey is SADBKOLDXGKHRV-SMKRHZLGSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19(2,21-18(24)27-12-13-8-6-5-7-9-13)15(20)10-14(17(23)26-4)11-16(22)25-3/h5-11H,12,20H2,1-4H3,(H,21,24)/b14-11?,15-10-.
What are the key properties of dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate?
dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate has a molecular weight of 376.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate is sourced from PubChem (CID 173478356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).