(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C23H31FN4O9 — CID 122631279

IUPAC(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCC(F)C(=O)Nc1ccc(C(=O)NCCCCC(C(=O)O)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H31FN4O9/c1-13(24)19(31)26-15-8-6-14(7-9-15)20(32)25-12-4-3-5-17(22(35)36)28(2)23(37)27-16(21(33)34)10-11-18(29)30/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,25,32)(H,26,31)(H,27,37)(H,29,30)(H,33,34)(H,35,36)/t13?,16-,17?/m0/s1
InChIKeyXLQUXJPVBLVHHL-PWZRNIHTSA-N
MW526.52 g/mol
LogP1.30
Rot. Bonds15

About (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 122631279) has the molecular formula C23H31FN4O9 and a molecular weight of 526.52 g/mol. Its IUPAC name is (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID122631279
Molecular FormulaC23H31FN4O9
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCC(F)C(=O)Nc1ccc(C(=O)NCCCCC(C(=O)O)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H31FN4O9/c1-13(24)19(31)26-15-8-6-14(7-9-15)20(32)25-12-4-3-5-17(22(35)36)28(2)23(37)27-16(21(33)34)10-11-18(29)30/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,25,32)(H,26,31)(H,27,37)(H,29,30)(H,33,34)(H,35,36)/t13?,16-,17?/m0/s1
InChIKeyXLQUXJPVBLVHHL-PWZRNIHTSA-N
XLogP1.30
TPSA202.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 122631279) is (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CC(F)C(=O)Nc1ccc(C(=O)NCCCCC(C(=O)O)N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is XLQUXJPVBLVHHL-PWZRNIHTSA-N. The full InChI is InChI=1S/C23H31FN4O9/c1-13(24)19(31)26-15-8-6-14(7-9-15)20(32)25-12-4-3-5-17(22(35)36)28(2)23(37)27-16(21(33)34)10-11-18(29)30/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,25,32)(H,26,31)(H,27,37)(H,29,30)(H,33,34)(H,35,36)/t13?,16-,17?/m0/s1.
What are the key properties of (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 526.52 g/mol, XLogP of 1.30, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[1-carboxy-5-[[4-(2-fluoropropanoylamino)benzoyl]amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 122631279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).