2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

C17H23N5O5 — CID 54419296

IUPAC2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=N/Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)O)CC2)nc1
InChIInChI=1S/C17H23N5O5/c1-11(21-16(25)14-3-2-12(8-19-14)9-20-18)17(26)22-6-4-13(5-7-22)27-10-15(23)24/h2-3,8,11,13,18H,4-7,9-10H2,1H3,(H,21,25)(H,23,24)/b20-18+/t11-/m0/s1
InChIKeyVZQXZZCWEWAHHC-YYJQLICNSA-N
MW377.40 g/mol
LogP0.82
Rot. Bonds8

About 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 54419296) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID54419296
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=N/Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)O)CC2)nc1
InChIInChI=1S/C17H23N5O5/c1-11(21-16(25)14-3-2-12(8-19-14)9-20-18)17(26)22-6-4-13(5-7-22)27-10-15(23)24/h2-3,8,11,13,18H,4-7,9-10H2,1H3,(H,21,25)(H,23,24)/b20-18+/t11-/m0/s1
InChIKeyVZQXZZCWEWAHHC-YYJQLICNSA-N
XLogP0.82
TPSA145.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 18538416
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
(2S)-2-[1-[2-[(5-methanehydrazonoylpyridine-2-carbonyl)amino]propanoyl]piperidin-4-yl]oxy-2-(oxan-4-yl)acetic acid
CID 67651063
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 106283441
5-amino-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridine-2-carboxamide
CID 81315636
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
CID 54508823

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (CID 54419296) is 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is [H]/N=N/Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)O)CC2)nc1.
What is the InChIKey of 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is VZQXZZCWEWAHHC-YYJQLICNSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-11(21-16(25)14-3-2-12(8-19-14)9-20-18)17(26)22-6-4-13(5-7-22)27-10-15(23)24/h2-3,8,11,13,18H,4-7,9-10H2,1H3,(H,21,25)(H,23,24)/b20-18+/t11-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 377.40 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 54419296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).