(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid

C22H23FN2O7 — CID 89116294

IUPAC(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(CF)cc2)cc1)C(=O)O
InChIInChI=1S/C22H23FN2O7/c23-13-15-1-5-16(6-2-15)21(30)32-17-7-3-14(4-8-17)11-12-24-22(31)25-18(20(28)29)9-10-19(26)27/h1-8,18H,9-13H2,(H,26,27)(H,28,29)(H2,24,25,31)/t18-/m0/s1
InChIKeyUHMLSAORVDSJCB-SFHVURJKSA-N
MW446.43 g/mol
LogP2.54
Rot. Bonds11

About (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid

(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid (PubChem CID 89116294) has the molecular formula C22H23FN2O7 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
PubChem CID89116294
Molecular FormulaC22H23FN2O7
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(CF)cc2)cc1)C(=O)O
InChIInChI=1S/C22H23FN2O7/c23-13-15-1-5-16(6-2-15)21(30)32-17-7-3-14(4-8-17)11-12-24-22(31)25-18(20(28)29)9-10-19(26)27/h1-8,18H,9-13H2,(H,26,27)(H,28,29)(H2,24,25,31)/t18-/m0/s1
InChIKeyUHMLSAORVDSJCB-SFHVURJKSA-N
XLogP2.54
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116293
(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
CID 89116297
(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid
CID 59768735
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807
2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine
CID 145300735
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
CID 106105888
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
CID 76784986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid (CID 89116294) is (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(CF)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The InChIKey is UHMLSAORVDSJCB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN2O7/c23-13-15-1-5-16(6-2-15)21(30)32-17-7-3-14(4-8-17)11-12-24-22(31)25-18(20(28)29)9-10-19(26)27/h1-8,18H,9-13H2,(H,26,27)(H,28,29)(H2,24,25,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid has a molecular weight of 446.43 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 89116294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).