3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid

C26H44N2O7 — CID 10323571

IUPAC3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C26H44N2O7/c1-17(2)20(14-19-7-8-23(34-5)24(15-19)35-12-6-11-33-4)16-21(27)22(29)13-18(3)26(32)28-10-9-25(30)31/h7-8,15,17-18,20-22,29H,6,9-14,16,27H2,1-5H3,(H,28,32)(H,30,31)/t18-,20+,21+,22+/m1/s1
InChIKeyPFOILAKVXXLGPQ-GBAJDQEWSA-N
MW496.65 g/mol
LogP2.62
Rot. Bonds18

About 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid

3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid (PubChem CID 10323571) has the molecular formula C26H44N2O7 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid
PubChem CID10323571
Molecular FormulaC26H44N2O7
Molecular Weight496.65 g/mol
Exact Mass496.31
IUPAC Name3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C26H44N2O7/c1-17(2)20(14-19-7-8-23(34-5)24(15-19)35-12-6-11-33-4)16-21(27)22(29)13-18(3)26(32)28-10-9-25(30)31/h7-8,15,17-18,20-22,29H,6,9-14,16,27H2,1-5H3,(H,28,32)(H,30,31)/t18-,20+,21+,22+/m1/s1
InChIKeyPFOILAKVXXLGPQ-GBAJDQEWSA-N
XLogP2.62
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid (CID 10323571) is 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC.
What is the InChIKey of 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid?
The InChIKey is PFOILAKVXXLGPQ-GBAJDQEWSA-N. The full InChI is InChI=1S/C26H44N2O7/c1-17(2)20(14-19-7-8-23(34-5)24(15-19)35-12-6-11-33-4)16-21(27)22(29)13-18(3)26(32)28-10-9-25(30)31/h7-8,15,17-18,20-22,29H,6,9-14,16,27H2,1-5H3,(H,28,32)(H,30,31)/t18-,20+,21+,22+/m1/s1.
What are the key properties of 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid?
3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid has a molecular weight of 496.65 g/mol, XLogP of 2.62, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoic acid is sourced from PubChem (CID 10323571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).