5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C17H23NO6 — CID 71289865

IUPAC5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO6/c1-2-3-11-23-15(19)10-9-14(16(20)21)18-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyDPKAFSMEAASBDP-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.49
Rot. Bonds10

About 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 71289865) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID71289865
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO6/c1-2-3-11-23-15(19)10-9-14(16(20)21)18-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyDPKAFSMEAASBDP-UHFFFAOYSA-N
XLogP2.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 71289865) is 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is CCCCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is DPKAFSMEAASBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-2-3-11-23-15(19)10-9-14(16(20)21)18-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 71289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).