butyl (2S,3R)-2-benzamido-3-hydroxybutanoate

C15H21NO4 — CID 101068173

IUPACbutyl (2S,3R)-2-benzamido-3-hydroxybutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C15H21NO4/c1-3-4-10-20-15(19)13(11(2)17)16-14(18)12-8-6-5-7-9-12/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,16,18)/t11-,13+/m1/s1
InChIKeyMQBJWXLYMHUPQV-YPMHNXCESA-N
MW279.34 g/mol
LogP1.51
Rot. Bonds7

About butyl (2S,3R)-2-benzamido-3-hydroxybutanoate

butyl (2S,3R)-2-benzamido-3-hydroxybutanoate (PubChem CID 101068173) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is butyl (2S,3R)-2-benzamido-3-hydroxybutanoate.

Molecular Properties

Compound Namebutyl (2S,3R)-2-benzamido-3-hydroxybutanoate
PubChem CID101068173
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebutyl (2S,3R)-2-benzamido-3-hydroxybutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C15H21NO4/c1-3-4-10-20-15(19)13(11(2)17)16-14(18)12-8-6-5-7-9-12/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,16,18)/t11-,13+/m1/s1
InChIKeyMQBJWXLYMHUPQV-YPMHNXCESA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.51
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

butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
propyl 2-benzamidopropanoate
CID 71628004
N-[(2R)-1-butoxypropan-2-yl]benzamide
CID 164674698
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
N-[1-(1-aminohexan-2-ylamino)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119665970
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The IUPAC name of butyl (2S,3R)-2-benzamido-3-hydroxybutanoate (CID 101068173) is butyl (2S,3R)-2-benzamido-3-hydroxybutanoate.
What is the SMILES notation for butyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The canonical SMILES for butyl (2S,3R)-2-benzamido-3-hydroxybutanoate is CCCCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O.
What is the InChIKey of butyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The InChIKey is MQBJWXLYMHUPQV-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-10-20-15(19)13(11(2)17)16-14(18)12-8-6-5-7-9-12/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,16,18)/t11-,13+/m1/s1.
What are the key properties of butyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate has a molecular weight of 279.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-2-benzamido-3-hydroxybutanoate is sourced from PubChem (CID 101068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).