(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid

C30H27NO4 — CID 25112371

IUPAC(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIInChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1
InChIKeyWXYOTFKPGLXJBW-IBGZPJMESA-N
MW465.55 g/mol
LogP6.18
Rot. Bonds8

About (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid

(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid (PubChem CID 25112371) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid
PubChem CID25112371
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIInChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1
InChIKeyWXYOTFKPGLXJBW-IBGZPJMESA-N
XLogP6.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid (CID 25112371) is (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid is CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid?
The InChIKey is WXYOTFKPGLXJBW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27NO4/c1-3-19(30(33)34)15-18-7-14-26(35-2)23(16-18)17-31-29(32)25-13-11-22-9-8-20-5-4-6-21-10-12-24(25)28(22)27(20)21/h4-14,16,19H,3,15,17H2,1-2H3,(H,31,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid?
(2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid has a molecular weight of 465.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methoxy-3-[(pyrene-1-carbonylamino)methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25112371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).