(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid

C18H22FN3O8 — CID 135121378

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
InChIKeyCKNIHKIYCHYOOG-STQMWFEESA-N
MW427.39 g/mol
LogP1.00
Rot. Bonds12

About (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid (PubChem CID 135121378) has the molecular formula C18H22FN3O8 and a molecular weight of 427.39 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
PubChem CID135121378
Molecular FormulaC18H22FN3O8
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
InChIKeyCKNIHKIYCHYOOG-STQMWFEESA-N
XLogP1.00
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 51.00
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-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid (CID 135121378) is (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid?
The InChIKey is CKNIHKIYCHYOOG-STQMWFEESA-N. The full InChI is InChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid has a molecular weight of 427.39 g/mol, XLogP of 1.00, 12 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-5-(4-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).