[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid

C25H34N3O8P — CID 18608377

IUPAC[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIInChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKeyZFRNBYWFOLDQKG-FDMHNHSTSA-N
MW535.53 g/mol
LogP1.54
Rot. Bonds12

About [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid

[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid (PubChem CID 18608377) has the molecular formula C25H34N3O8P and a molecular weight of 535.53 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid
PubChem CID18608377
Molecular FormulaC25H34N3O8P
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIInChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKeyZFRNBYWFOLDQKG-FDMHNHSTSA-N
XLogP1.54
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid (CID 18608377) is [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid?
The InChIKey is ZFRNBYWFOLDQKG-FDMHNHSTSA-N. The full InChI is InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid?
[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid has a molecular weight of 535.53 g/mol, XLogP of 1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid is sourced from PubChem (CID 18608377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).