[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

C24H32N2O6 — CID 139472961

IUPAC[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c1ccccc1C)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C24H32N2O6/c1-9-20(30-8)22(32-18(6)27)21(25-7)23(28)26-16(4)24(29)31-17(5)15(3)19-13-11-10-12-14(19)2/h9-13,15-17H,7H2,1-6,8H3,(H,26,28)/b20-9+,22-21+/t15-,16+,17+/m1/s1
InChIKeyFNZYCKMFXJXQAU-KCSSECDBSA-N
MW444.53 g/mol
LogP3.56
Rot. Bonds10

About [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (PubChem CID 139472961) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
PubChem CID139472961
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c1ccccc1C)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C24H32N2O6/c1-9-20(30-8)22(32-18(6)27)21(25-7)23(28)26-16(4)24(29)31-17(5)15(3)19-13-11-10-12-14(19)2/h9-13,15-17H,7H2,1-6,8H3,(H,26,28)/b20-9+,22-21+/t15-,16+,17+/m1/s1
InChIKeyFNZYCKMFXJXQAU-KCSSECDBSA-N
XLogP3.56
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
CID 139472799
ethyl 4-[(2S)-2-[(2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoyl]oxy-1-(4-ethoxycarbonylphenyl)propyl]benzoate
CID 137426469
[(1R,2S)-1-(2,5-difluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 139562918
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 139562896
[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[[(2E,4E)-3-(acetyloxymethoxy)-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
CID 138507541
[(1R,2S)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]propan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]-3-methylbutanoate
CID 139562908
[4-methoxy-2-[[(2S)-1-[3-(2-methylphenyl)butan-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 156812688
[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473149
N-[3-(2-methylphenyl)butan-2-yl]acetamide
CID 20708272
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The IUPAC name of [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (CID 139472961) is [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.
What is the SMILES notation for [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The canonical SMILES for [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c1ccccc1C)=C(OC(C)=O)\C(=C/C)OC.
What is the InChIKey of [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The InChIKey is FNZYCKMFXJXQAU-KCSSECDBSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-9-20(30-8)22(32-18(6)27)21(25-7)23(28)26-16(4)24(29)31-17(5)15(3)19-13-11-10-12-14(19)2/h9-13,15-17H,7H2,1-6,8H3,(H,26,28)/b20-9+,22-21+/t15-,16+,17+/m1/s1.
What are the key properties of [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
[(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate has a molecular weight of 444.53 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is sourced from PubChem (CID 139472961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).