[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid

C21H25NO4 — CID 138473113

IUPAC[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
SMILESCCC[C@H](C)N(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4/c1-3-7-16(2)22(21(24)25)14-20(23)18-10-12-19(13-11-18)26-15-17-8-5-4-6-9-17/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyDFDHPPGRBLDWDH-INIZCTEOSA-N
MW355.43 g/mol
LogP4.62
Rot. Bonds9

About [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid (PubChem CID 138473113) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
PubChem CID138473113
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
SMILESCCC[C@H](C)N(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4/c1-3-7-16(2)22(21(24)25)14-20(23)18-10-12-19(13-11-18)26-15-17-8-5-4-6-9-17/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyDFDHPPGRBLDWDH-INIZCTEOSA-N
XLogP4.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2R)-pentan-2-yl]carbamic acid
CID 155069323
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
CID 174482969
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
4-phenylmethoxybenzoic acid
CID 68896574
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 139788473
2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone
CID 10390011
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid (CID 138473113) is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid is CCC[C@H](C)N(CC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid?
The InChIKey is DFDHPPGRBLDWDH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-7-16(2)22(21(24)25)14-20(23)18-10-12-19(13-11-18)26-15-17-8-5-4-6-9-17/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid?
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid has a molecular weight of 355.43 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid is sourced from PubChem (CID 138473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).