butyl (2S)-2-benzamidopropanoate

C14H19NO3 — CID 14654754

IUPACbutyl (2S)-2-benzamidopropanoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-4-10-18-14(17)11(2)15-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLBSNNWQUHWRQMX-NSHDSACASA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds6

About butyl (2S)-2-benzamidopropanoate

butyl (2S)-2-benzamidopropanoate (PubChem CID 14654754) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is butyl (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-benzamidopropanoate
PubChem CID14654754
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebutyl (2S)-2-benzamidopropanoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-4-10-18-14(17)11(2)15-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLBSNNWQUHWRQMX-NSHDSACASA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
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 2-benzamidopropanoate
CID 14654753
propyl 2-benzamidopropanoate
CID 71628004
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
methyl (2S)-2-benzamidopropanoate
CID 6364617
2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
CID 7571927
N-[(2R)-1-butoxypropan-2-yl]benzamide
CID 164674698

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-benzamidopropanoate?
The IUPAC name of butyl (2S)-2-benzamidopropanoate (CID 14654754) is butyl (2S)-2-benzamidopropanoate.
What is the SMILES notation for butyl (2S)-2-benzamidopropanoate?
The canonical SMILES for butyl (2S)-2-benzamidopropanoate is CCCCOC(=O)[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of butyl (2S)-2-benzamidopropanoate?
The InChIKey is LBSNNWQUHWRQMX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-10-18-14(17)11(2)15-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of butyl (2S)-2-benzamidopropanoate?
butyl (2S)-2-benzamidopropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-benzamidopropanoate is sourced from PubChem (CID 14654754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).