(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C22H22FN3O8 — CID 71275634

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H22FN3O8/c23-14-5-3-13(4-6-14)19(29)24-15-7-1-12(2-8-15)11-17(21(32)33)26-22(34)25-16(20(30)31)9-10-18(27)28/h1-8,16-17H,9-11H2,(H,24,29)(H,27,28)(H,30,31)(H,32,33)(H2,25,26,34)/t16-,17-/m0/s1
InChIKeyOSDKQZICXBSNAM-IRXDYDNUSA-N
MW475.43 g/mol
LogP1.69
Rot. Bonds11

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

(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71275634) has the molecular formula C22H22FN3O8 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID71275634
Molecular FormulaC22H22FN3O8
Molecular Weight475.43 g/mol
Exact Mass475.14
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H22FN3O8/c23-14-5-3-13(4-6-14)19(29)24-15-7-1-12(2-8-15)11-17(21(32)33)26-22(34)25-16(20(30)31)9-10-18(27)28/h1-8,16-17H,9-11H2,(H,24,29)(H,27,28)(H,30,31)(H,32,33)(H2,25,26,34)/t16-,17-/m0/s1
InChIKeyOSDKQZICXBSNAM-IRXDYDNUSA-N
XLogP1.69
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71275634) is (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is OSDKQZICXBSNAM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H22FN3O8/c23-14-5-3-13(4-6-14)19(29)24-15-7-1-12(2-8-15)11-17(21(32)33)26-22(34)25-16(20(30)31)9-10-18(27)28/h1-8,16-17H,9-11H2,(H,24,29)(H,27,28)(H,30,31)(H,32,33)(H2,25,26,34)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 475.43 g/mol, XLogP of 1.69, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).