(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid

C22H21FN2O9 — CID 59768735

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H21FN2O9/c23-14-3-1-2-13(11-14)21(32)34-15-6-4-12(5-7-15)10-17(20(30)31)25-22(33)24-16(19(28)29)8-9-18(26)27/h1-7,11,16-17H,8-10H2,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,33)/t16-,17-/m0/s1
InChIKeyCFWUANMQRGBBOM-IRXDYDNUSA-N
MW476.41 g/mol
LogP1.66
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 59768735) has the molecular formula C22H21FN2O9 and a molecular weight of 476.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID59768735
Molecular FormulaC22H21FN2O9
Molecular Weight476.41 g/mol
Exact Mass476.12
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H21FN2O9/c23-14-3-1-2-13(11-14)21(32)34-15-6-4-12(5-7-15)10-17(20(30)31)25-22(33)24-16(19(28)29)8-9-18(26)27/h1-7,11,16-17H,8-10H2,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,33)/t16-,17-/m0/s1
InChIKeyCFWUANMQRGBBOM-IRXDYDNUSA-N
XLogP1.66
TPSA179.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(4-benzoyloxyphenyl)ethylcarbamoylamino]pentanedioic acid
CID 89116297
(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116293
[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
CID 163850695
(2S)-2-[2-[4-[4-(fluoromethyl)benzoyl]oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116294
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
CID 89250867
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid (CID 59768735) is (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(OC(=O)c2cccc(F)c2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is CFWUANMQRGBBOM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21FN2O9/c23-14-3-1-2-13(11-14)21(32)34-15-6-4-12(5-7-15)10-17(20(30)31)25-22(33)24-16(19(28)29)8-9-18(26)27/h1-7,11,16-17H,8-10H2,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,33)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 476.41 g/mol, XLogP of 1.66, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 59768735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).