2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid

C25H35N2O7P — CID 14630791

IUPAC2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1
InChIInChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32)
InChIKeyLIKAUMUNPLRPGQ-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.84
Rot. Bonds16

About 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid

2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid (PubChem CID 14630791) has the molecular formula C25H35N2O7P and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
PubChem CID14630791
Molecular FormulaC25H35N2O7P
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1
InChIInChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32)
InChIKeyLIKAUMUNPLRPGQ-UHFFFAOYSA-N
XLogP3.84
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The IUPAC name of 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid (CID 14630791) is 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The canonical SMILES for 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid is COc1ccc(N(CC(=O)O)C(=O)C(CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1.
What is the InChIKey of 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
The InChIKey is LIKAUMUNPLRPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O7P/c1-33-22-15-13-21(14-16-22)27(19-24(28)29)25(30)23(12-5-7-17-26)34-35(31,32)18-8-6-11-20-9-3-2-4-10-20/h2-4,9-10,13-16,23H,5-8,11-12,17-19,26H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid?
2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid has a molecular weight of 506.54 g/mol, XLogP of 3.84, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid is sourced from PubChem (CID 14630791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).