2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

C19H24FN3O8 — CID 67178458

IUPAC2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCCCC(NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)22-13(17(27)28)3-1-2-10-21-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,22,26)(H,24,25)(H,27,28)(H,29,30)(H2,21,23,31)
InChIKeyKSKACFUSUYVUFW-UHFFFAOYSA-N
MW441.41 g/mol
LogP0.80
Rot. Bonds13

About 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid

2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 67178458) has the molecular formula C19H24FN3O8 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID67178458
Molecular FormulaC19H24FN3O8
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCCCC(NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)22-13(17(27)28)3-1-2-10-21-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,22,26)(H,24,25)(H,27,28)(H,29,30)(H2,21,23,31)
InChIKeyKSKACFUSUYVUFW-UHFFFAOYSA-N
XLogP0.80
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 50.80
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

(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155235906
carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172953487
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[2-[4-(4-fluorobenzoyl)oxyphenyl]ethylcarbamoylamino]pentanedioic acid
CID 89116293
2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155338479
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533

Frequently Asked Questions

What is the IUPAC name of 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 67178458) is 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NCCCCC(NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is KSKACFUSUYVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)22-13(17(27)28)3-1-2-10-21-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,22,26)(H,24,25)(H,27,28)(H,29,30)(H2,21,23,31).
What are the key properties of 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 441.41 g/mol, XLogP of 0.80, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 67178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).