(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid

C19H25N3O8 — CID 89418097

IUPAC(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CN(O)C(=O)CCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O8/c23-15(21-14(19(28)29)9-10-17(25)26)12-22(30)16(24)8-4-5-11-20-18(27)13-6-2-1-3-7-13/h1-3,6-7,14,30H,4-5,8-12H2,(H,20,27)(H,21,23)(H,25,26)(H,28,29)/t14-/m0/s1
InChIKeyKSDCOANBYXDXST-AWEZNQCLSA-N
MW423.42 g/mol
LogP0.24
Rot. Bonds13

About (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid (PubChem CID 89418097) has the molecular formula C19H25N3O8 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
PubChem CID89418097
Molecular FormulaC19H25N3O8
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Name(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)CN(O)C(=O)CCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O8/c23-15(21-14(19(28)29)9-10-17(25)26)12-22(30)16(24)8-4-5-11-20-18(27)13-6-2-1-3-7-13/h1-3,6-7,14,30H,4-5,8-12H2,(H,20,27)(H,21,23)(H,25,26)(H,28,29)/t14-/m0/s1
InChIKeyKSDCOANBYXDXST-AWEZNQCLSA-N
XLogP0.24
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.24
H-Bond Donors ≤ 55
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-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
CID 122617207
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
CID 69149554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid (CID 89418097) is (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CN(O)C(=O)CCCCNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid?
The InChIKey is KSDCOANBYXDXST-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O8/c23-15(21-14(19(28)29)9-10-17(25)26)12-22(30)16(24)8-4-5-11-20-18(27)13-6-2-1-3-7-13/h1-3,6-7,14,30H,4-5,8-12H2,(H,20,27)(H,21,23)(H,25,26)(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid has a molecular weight of 423.42 g/mol, XLogP of 0.24, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 89418097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).