2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid

C16H22N4O5 — CID 67715600

IUPAC2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid
SMILESCC(NC(=O)c1ccc(C=NN)cc1)C(=O)NCCCOCC(=O)O
InChIInChI=1S/C16H22N4O5/c1-11(15(23)18-7-2-8-25-10-14(21)22)20-16(24)13-5-3-12(4-6-13)9-19-17/h3-6,9,11H,2,7-8,10,17H2,1H3,(H,18,23)(H,20,24)(H,21,22)
InChIKeyZRXLWOWZMXDRDC-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.29
Rot. Bonds10

About 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid

2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid (PubChem CID 67715600) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid
PubChem CID67715600
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid
SMILESCC(NC(=O)c1ccc(C=NN)cc1)C(=O)NCCCOCC(=O)O
InChIInChI=1S/C16H22N4O5/c1-11(15(23)18-7-2-8-25-10-14(21)22)20-16(24)13-5-3-12(4-6-13)9-19-17/h3-6,9,11H,2,7-8,10,17H2,1H3,(H,18,23)(H,20,24)(H,21,22)
InChIKeyZRXLWOWZMXDRDC-UHFFFAOYSA-N
XLogP-0.29
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate
CID 86748358
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
CID 67569303
N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
CID 173318482
N-[1-(2-benzylidenehydrazinyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3940668
methyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoate
CID 8733711

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid?
The IUPAC name of 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid (CID 67715600) is 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid is CC(NC(=O)c1ccc(C=NN)cc1)C(=O)NCCCOCC(=O)O.
What is the InChIKey of 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid?
The InChIKey is ZRXLWOWZMXDRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-11(15(23)18-7-2-8-25-10-14(21)22)20-16(24)13-5-3-12(4-6-13)9-19-17/h3-6,9,11H,2,7-8,10,17H2,1H3,(H,18,23)(H,20,24)(H,21,22).
What are the key properties of 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid?
2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid has a molecular weight of 350.38 g/mol, XLogP of -0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid is sourced from PubChem (CID 67715600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).