butyl 3-phenyl-2-(propan-2-ylamino)propanoate

C16H25NO2 — CID 146262940

IUPACbutyl 3-phenyl-2-(propan-2-ylamino)propanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(C)C
InChIInChI=1S/C16H25NO2/c1-4-5-11-19-16(18)15(17-13(2)3)12-14-9-7-6-8-10-14/h6-10,13,15,17H,4-5,11-12H2,1-3H3
InChIKeyOWGYDUAQAQXNNU-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.94
Rot. Bonds8

About butyl 3-phenyl-2-(propan-2-ylamino)propanoate

butyl 3-phenyl-2-(propan-2-ylamino)propanoate (PubChem CID 146262940) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is butyl 3-phenyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-phenyl-2-(propan-2-ylamino)propanoate
PubChem CID146262940
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namebutyl 3-phenyl-2-(propan-2-ylamino)propanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(C)C
InChIInChI=1S/C16H25NO2/c1-4-5-11-19-16(18)15(17-13(2)3)12-14-9-7-6-8-10-14/h6-10,13,15,17H,4-5,11-12H2,1-3H3
InChIKeyOWGYDUAQAQXNNU-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705

Frequently Asked Questions

What is the IUPAC name of butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of butyl 3-phenyl-2-(propan-2-ylamino)propanoate (CID 146262940) is butyl 3-phenyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for butyl 3-phenyl-2-(propan-2-ylamino)propanoate is CCCCOC(=O)C(Cc1ccccc1)NC(C)C.
What is the InChIKey of butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
The InChIKey is OWGYDUAQAQXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-11-19-16(18)15(17-13(2)3)12-14-9-7-6-8-10-14/h6-10,13,15,17H,4-5,11-12H2,1-3H3.
What are the key properties of butyl 3-phenyl-2-(propan-2-ylamino)propanoate?
butyl 3-phenyl-2-(propan-2-ylamino)propanoate has a molecular weight of 263.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 146262940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).