[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid

C24H23NO4 — CID 174980675

IUPAC[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
SMILESCCCCOC(=O)[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)NC(=O)O
InChIInChI=1S/C24H23NO4/c1-2-3-13-29-23(26)20(25-24(27)28)14-18-10-9-17-8-7-15-5-4-6-16-11-12-19(18)22(17)21(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyHICTUTHNDHPBQJ-FQEVSTJZSA-N
MW389.45 g/mol
LogP5.11
Rot. Bonds7

About [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid

[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid (PubChem CID 174980675) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
PubChem CID174980675
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid
SMILESCCCCOC(=O)[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)NC(=O)O
InChIInChI=1S/C24H23NO4/c1-2-3-13-29-23(26)20(25-24(27)28)14-18-10-9-17-8-7-15-5-4-6-16-11-12-19(18)22(17)21(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyHICTUTHNDHPBQJ-FQEVSTJZSA-N
XLogP5.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid
CID 174980676
(2R)-2-benzamido-3-pyren-1-ylpropanoic acid
CID 101123697
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
pyren-1-ylmethyl propanoate
CID 101198857
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
(2R)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2R)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide
CID 177497857
(2S)-2-[3-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-pyren-1-ylpropanoyl]amino]propanoylamino]-N-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-pyren-1-ylpropanamide
CID 177422027
(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-pyren-1-ylpropan-2-yl]-3-pyren-1-ylpropanamide
CID 132606874

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid (CID 174980675) is [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid is CCCCOC(=O)[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)NC(=O)O.
What is the InChIKey of [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid?
The InChIKey is HICTUTHNDHPBQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-3-13-29-23(26)20(25-24(27)28)14-18-10-9-17-8-7-15-5-4-6-16-11-12-19(18)22(17)21(15)16/h4-12,20,25H,2-3,13-14H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid?
[(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid has a molecular weight of 389.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-butoxy-1-oxo-3-pyren-1-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 174980675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).