(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid

C25H36N2O5 — CID 10366183

IUPAC(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C25H36N2O5/c1-16(14-17(2)23(32-6)15-21-10-8-7-9-11-21)12-13-22(27-20(5)28)18(3)24(29)26-19(4)25(30)31/h7-14,17-19,22-23H,15H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/b13-12+,16-14+/t17-,18-,19+,22-,23-/m0/s1
InChIKeyJTOZWTDCDPQQIV-INTSVSHNSA-N
MW444.57 g/mol
LogP3.11
Rot. Bonds12

About (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid

(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid (PubChem CID 10366183) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
PubChem CID10366183
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C25H36N2O5/c1-16(14-17(2)23(32-6)15-21-10-8-7-9-11-21)12-13-22(27-20(5)28)18(3)24(29)26-19(4)25(30)31/h7-14,17-19,22-23H,15H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/b13-12+,16-14+/t17-,18-,19+,22-,23-/m0/s1
InChIKeyJTOZWTDCDPQQIV-INTSVSHNSA-N
XLogP3.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 90738494
methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
CID 91307008
methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
CID 44819232
[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
CID 102124094
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
(6-bromo-2-methoxy-3,5-dimethylhex-4-enyl)benzene
CID 71340439
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(3R,4R)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
CID 134981748
2-[[(2S,3S,4E,6E)-3-acetamido-7-(2-benzylphenyl)-2,6-dimethylhepta-4,6-dienoyl]-(carboxymethyl)amino]acetic acid
CID 101339464
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate
CID 10793304
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid (CID 10366183) is (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid?
The InChIKey is JTOZWTDCDPQQIV-INTSVSHNSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-16(14-17(2)23(32-6)15-21-10-8-7-9-11-21)12-13-22(27-20(5)28)18(3)24(29)26-19(4)25(30)31/h7-14,17-19,22-23H,15H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/b13-12+,16-14+/t17-,18-,19+,22-,23-/m0/s1.
What are the key properties of (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid?
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid is sourced from PubChem (CID 10366183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).