butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate

C20H30N4O5 — CID 86748358

IUPACbutyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate
SMILESCCCCOC(=O)COCCCNC(=O)[C@H](C)NC(=O)c1ccc(C=NN)cc1
InChIInChI=1S/C20H30N4O5/c1-3-4-12-29-18(25)14-28-11-5-10-22-19(26)15(2)24-20(27)17-8-6-16(7-9-17)13-23-21/h6-9,13,15H,3-5,10-12,14,21H2,1-2H3,(H,22,26)(H,24,27)/t15-/m0/s1
InChIKeyRXJQPQBZVLJKKO-HNNXBMFYSA-N
MW406.48 g/mol
LogP0.96
Rot. Bonds13

About butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate

butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate (PubChem CID 86748358) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate
PubChem CID86748358
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Namebutyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate
SMILESCCCCOC(=O)COCCCNC(=O)[C@H](C)NC(=O)c1ccc(C=NN)cc1
InChIInChI=1S/C20H30N4O5/c1-3-4-12-29-18(25)14-28-11-5-10-22-19(26)15(2)24-20(27)17-8-6-16(7-9-17)13-23-21/h6-9,13,15H,3-5,10-12,14,21H2,1-2H3,(H,22,26)(H,24,27)/t15-/m0/s1
InChIKeyRXJQPQBZVLJKKO-HNNXBMFYSA-N
XLogP0.96
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid
CID 67715600
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
butyl (2S)-2-benzamidopropanoate
CID 14654754
methyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoate
CID 8733711
butyl 2-benzamidopropanoate
CID 14654753
4-butoxy-3-methoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655429
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-dipropylbenzamide
CID 142639027

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate?
The IUPAC name of butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate (CID 86748358) is butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate.
What is the SMILES notation for butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate?
The canonical SMILES for butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate is CCCCOC(=O)COCCCNC(=O)[C@H](C)NC(=O)c1ccc(C=NN)cc1.
What is the InChIKey of butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate?
The InChIKey is RXJQPQBZVLJKKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-3-4-12-29-18(25)14-28-11-5-10-22-19(26)15(2)24-20(27)17-8-6-16(7-9-17)13-23-21/h6-9,13,15H,3-5,10-12,14,21H2,1-2H3,(H,22,26)(H,24,27)/t15-/m0/s1.
What are the key properties of butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate?
butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate has a molecular weight of 406.48 g/mol, XLogP of 0.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate is sourced from PubChem (CID 86748358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).