benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate

C20H25NO4 — CID 54084463

IUPACbenzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate
SMILESCCCCON[C@@H](CO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-2-3-14-24-21-18(15-22)20(23)25-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,21-22H,2-3,14-15H2,1H3/t18-/m0/s1
InChIKeyMPLADAAOVZWDJN-SFHVURJKSA-N
MW343.42 g/mol
LogP3.00
Rot. Bonds10

About benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate

benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate (PubChem CID 54084463) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate
PubChem CID54084463
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namebenzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate
SMILESCCCCON[C@@H](CO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-2-3-14-24-21-18(15-22)20(23)25-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,21-22H,2-3,14-15H2,1H3/t18-/m0/s1
InChIKeyMPLADAAOVZWDJN-SFHVURJKSA-N
XLogP3.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2-bromopentanoate
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6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174534611
benzhydryl (E)-2-methyloct-3-enoate
CID 70209962
butyl N-(1-phenylethyl)carbamate
CID 571821
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate?
The IUPAC name of benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate (CID 54084463) is benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate.
What is the SMILES notation for benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate?
The canonical SMILES for benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate is CCCCON[C@@H](CO)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate?
The InChIKey is MPLADAAOVZWDJN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-3-14-24-21-18(15-22)20(23)25-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,21-22H,2-3,14-15H2,1H3/t18-/m0/s1.
What are the key properties of benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate?
benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate has a molecular weight of 343.42 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate is sourced from PubChem (CID 54084463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).