(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid

C24H23NO4 — CID 174980676

IUPAC(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid
SMILESCCCCOC(=O)C[C@H](Nc1ccc2ccc3cccc4ccc1c2c34)C(=O)O
InChIInChI=1S/C24H23NO4/c1-2-3-13-29-21(26)14-20(24(27)28)25-19-12-10-17-8-7-15-5-4-6-16-9-11-18(19)23(17)22(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZOEAMMDKDXPNCT-FQEVSTJZSA-N
MW389.45 g/mol
LogP5.18
Rot. Bonds8

About (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid

(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid (PubChem CID 174980676) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid
PubChem CID174980676
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid
SMILESCCCCOC(=O)C[C@H](Nc1ccc2ccc3cccc4ccc1c2c34)C(=O)O
InChIInChI=1S/C24H23NO4/c1-2-3-13-29-21(26)14-20(24(27)28)25-19-12-10-17-8-7-15-5-4-6-16-9-11-18(19)23(17)22(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyZOEAMMDKDXPNCT-FQEVSTJZSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
CID 174980675
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
pyren-1-yl pentanoate
CID 174878717
1-octadecyl-3-pyren-1-ylurea
CID 23346897
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
butoxy(pyren-1-yl)borinic acid
CID 141214000
(Z)-N-pyren-1-yloctadec-9-enamide
CID 20836180
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
1-butoxyperylene
CID 175026597

Frequently Asked Questions

What is the IUPAC name of (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid?
The IUPAC name of (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid (CID 174980676) is (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid is CCCCOC(=O)C[C@H](Nc1ccc2ccc3cccc4ccc1c2c34)C(=O)O.
What is the InChIKey of (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid?
The InChIKey is ZOEAMMDKDXPNCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-3-13-29-21(26)14-20(24(27)28)25-19-12-10-17-8-7-15-5-4-6-16-9-11-18(19)23(17)22(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid?
(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid has a molecular weight of 389.45 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid is sourced from PubChem (CID 174980676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).