(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid

C19H24FN3O9 — CID 89414826

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H24FN3O9/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23(32)14(18(29)30)8-9-15(24)25/h4-7,13-14,32H,1-3,8-10H2,(H,21,26)(H,22,31)(H,24,25)(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyQHJDZPFWAZGFJL-KBPBESRZSA-N
MW457.41 g/mol
LogP0.90
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid (PubChem CID 89414826) has the molecular formula C19H24FN3O9 and a molecular weight of 457.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
PubChem CID89414826
Molecular FormulaC19H24FN3O9
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H24FN3O9/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23(32)14(18(29)30)8-9-15(24)25/h4-7,13-14,32H,1-3,8-10H2,(H,21,26)(H,22,31)(H,24,25)(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyQHJDZPFWAZGFJL-KBPBESRZSA-N
XLogP0.90
TPSA193.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
CID 155338465
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
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
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid (CID 89414826) is (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N(O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid?
The InChIKey is QHJDZPFWAZGFJL-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24FN3O9/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23(32)14(18(29)30)8-9-15(24)25/h4-7,13-14,32H,1-3,8-10H2,(H,21,26)(H,22,31)(H,24,25)(H,27,28)(H,29,30)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid has a molecular weight of 457.41 g/mol, XLogP of 0.90, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid is sourced from PubChem (CID 89414826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).