2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

C20H26FN3O8 — CID 145069075

IUPAC2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C20H26FN3O8/c1-11-5-6-12(13(21)10-11)17(27)22-9-3-2-4-14(18(28)29)23-20(32)24-15(19(30)31)7-8-16(25)26/h5-6,10,14-15H,2-4,7-9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H2,23,24,32)/t14-,15?/m0/s1
InChIKeyIMIWZSBBAYYFPB-MLCCFXAWSA-N
MW455.44 g/mol
LogP1.10
Rot. Bonds13

About 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 145069075) has the molecular formula C20H26FN3O8 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID145069075
Molecular FormulaC20H26FN3O8
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C20H26FN3O8/c1-11-5-6-12(13(21)10-11)17(27)22-9-3-2-4-14(18(28)29)23-20(32)24-15(19(30)31)7-8-16(25)26/h5-6,10,14-15H,2-4,7-9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H2,23,24,32)/t14-,15?/m0/s1
InChIKeyIMIWZSBBAYYFPB-MLCCFXAWSA-N
XLogP1.10
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoyloxy]-5-oxohexanoic acid
CID 163410513
(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843535
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982
2-fluoro-4-methyl-N-pentylbenzamide
CID 79770349
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130459847
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 145069075) is 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is Cc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is IMIWZSBBAYYFPB-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H26FN3O8/c1-11-5-6-12(13(21)10-11)17(27)22-9-3-2-4-14(18(28)29)23-20(32)24-15(19(30)31)7-8-16(25)26/h5-6,10,14-15H,2-4,7-9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H2,23,24,32)/t14-,15?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 455.44 g/mol, XLogP of 1.10, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 145069075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).