methyl 4-[(2-anilinoacetyl)amino]butanoate

C13H18N2O3 — CID 60671224

IUPACmethyl 4-[(2-anilinoacetyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)CNc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-18-13(17)8-5-9-14-12(16)10-15-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3,(H,14,16)
InChIKeyZSOUQSWQDKYSDW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.17
Rot. Bonds7

About methyl 4-[(2-anilinoacetyl)amino]butanoate

methyl 4-[(2-anilinoacetyl)amino]butanoate (PubChem CID 60671224) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[(2-anilinoacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-anilinoacetyl)amino]butanoate
PubChem CID60671224
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-[(2-anilinoacetyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)CNc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-18-13(17)8-5-9-14-12(16)10-15-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3,(H,14,16)
InChIKeyZSOUQSWQDKYSDW-UHFFFAOYSA-N
XLogP1.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-anilinoacetyl)amino]propanoate
CID 60671204
2-anilino-N-(3-hydroxypropyl)acetamide
CID 60861419
2-anilino-N-(3-propan-2-yloxypropyl)acetamide
CID 39353530
4-[(2-anilinoacetyl)amino]-N-cyclopropylbutanamide
CID 79401604
methyl 4-benzamidobutanoate
CID 13197711
2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
CID 8641186
2-anilino-N-[2-oxo-2-(propylamino)ethyl]acetamide;hydrochloride
CID 119689818
2-anilino-N-(3-cyclopropylpropyl)acetamide
CID 113267062
3-[(2-anilinoacetyl)amino]-N-propan-2-ylpropanamide
CID 112701585
methyl 4-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]butanoate
CID 9229280
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-anilinoacetyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-anilinoacetyl)amino]butanoate (CID 60671224) is methyl 4-[(2-anilinoacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-anilinoacetyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-anilinoacetyl)amino]butanoate is COC(=O)CCCNC(=O)CNc1ccccc1.
What is the InChIKey of methyl 4-[(2-anilinoacetyl)amino]butanoate?
The InChIKey is ZSOUQSWQDKYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-13(17)8-5-9-14-12(16)10-15-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(2-anilinoacetyl)amino]butanoate?
methyl 4-[(2-anilinoacetyl)amino]butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-anilinoacetyl)amino]butanoate is sourced from PubChem (CID 60671224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).