(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid

C21H22N2O7 — CID 89116297

IUPAC(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H22N2O7/c24-18(25)11-10-17(19(26)27)23-21(29)22-13-12-14-6-8-16(9-7-14)30-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,25)(H,26,27)(H2,22,23,29)/t17-/m0/s1
InChIKeyIQTVHFOJXHJMGQ-KRWDZBQOSA-N
MW414.41 g/mol
LogP2.07
Rot. Bonds10

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

(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid (PubChem CID 89116297) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
PubChem CID89116297
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H22N2O7/c24-18(25)11-10-17(19(26)27)23-21(29)22-13-12-14-6-8-16(9-7-14)30-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,25)(H,26,27)(H2,22,23,29)/t17-/m0/s1
InChIKeyIQTVHFOJXHJMGQ-KRWDZBQOSA-N
XLogP2.07
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.07
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-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116294
(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-(carboxymethylcarbamoylamino)pentanedioic acid;[4-[2-(propanoylamino)ethyl]anilino]astatine
CID 145300735
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(4S)-4-benzamido-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507493
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
CID 106105888
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000813
4-[2-(4-aminophenyl)ethylcarbamoylamino]pentanoic acid
CID 76784986
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid (CID 89116297) is (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCc1ccc(OC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid?
The InChIKey is IQTVHFOJXHJMGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-18(25)11-10-17(19(26)27)23-21(29)22-13-12-14-6-8-16(9-7-14)30-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,25)(H,26,27)(H2,22,23,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid?
(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid has a molecular weight of 414.41 g/mol, XLogP of 2.07, 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-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 89116297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).