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

C21H21FN2O7 — CID 89116293

IUPAC(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O7/c22-15-5-3-14(4-6-15)20(29)31-16-7-1-13(2-8-16)11-12-23-21(30)24-17(19(27)28)9-10-18(25)26/h1-8,17H,9-12H2,(H,25,26)(H,27,28)(H2,23,24,30)/t17-/m0/s1
InChIKeyJALSTHICROVIIM-KRWDZBQOSA-N
MW432.40 g/mol
LogP2.20
Rot. Bonds10

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

(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid (PubChem CID 89116293) has the molecular formula C21H21FN2O7 and a molecular weight of 432.40 g/mol. Its IUPAC name is (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
PubChem CID89116293
Molecular FormulaC21H21FN2O7
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O7/c22-15-5-3-14(4-6-15)20(29)31-16-7-1-13(2-8-16)11-12-23-21(30)24-17(19(27)28)9-10-18(25)26/h1-8,17H,9-12H2,(H,25,26)(H,27,28)(H2,23,24,30)/t17-/m0/s1
InChIKeyJALSTHICROVIIM-KRWDZBQOSA-N
XLogP2.20
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.20
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-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116294
(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
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
6-[2-(4-fluorophenyl)ethylcarbamoylamino]hexanoic acid
CID 61182399
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2S)-2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]pentanedioic acid
CID 104871763
2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid (CID 89116293) is (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
The InChIKey is JALSTHICROVIIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O7/c22-15-5-3-14(4-6-15)20(29)31-16-7-1-13(2-8-16)11-12-23-21(30)24-17(19(27)28)9-10-18(25)26/h1-8,17H,9-12H2,(H,25,26)(H,27,28)(H2,23,24,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid?
(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid has a molecular weight of 432.40 g/mol, XLogP of 2.20, 10 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-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 89116293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).