(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate

C24H29NO5 — CID 171055568

IUPAC(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
SMILESCC(C)[C@H](NCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-18(2)23(25-16-21(26)20-12-7-4-8-13-20)24(28)29-15-9-14-22(27)30-17-19-10-5-3-6-11-19/h3-8,10-13,18,23,25H,9,14-17H2,1-2H3/t23-/m0/s1
InChIKeyJILDNTJZVRMZBK-QHCPKHFHSA-N
MW411.50 g/mol
LogP3.55
Rot. Bonds12

About (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate

(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate (PubChem CID 171055568) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate.

Molecular Properties

Compound Name(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
PubChem CID171055568
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
SMILESCC(C)[C@H](NCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-18(2)23(25-16-21(26)20-12-7-4-8-13-20)24(28)29-15-9-14-22(27)30-17-19-10-5-3-6-11-19/h3-8,10-13,18,23,25H,9,14-17H2,1-2H3/t23-/m0/s1
InChIKeyJILDNTJZVRMZBK-QHCPKHFHSA-N
XLogP3.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
benzyl 4-bromobutanoate;methane;(4-oxo-4-phenylmethoxybutyl) (2S)-5-oxo-5-phenyl-2-propan-2-ylpentanoate;(2S)-5-oxo-5-phenyl-2-propan-2-ylpentanoic acid
CID 167688054
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
3-methyl-2-(phenacylamino)butanoate
CID 22284120
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate?
The IUPAC name of (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate (CID 171055568) is (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate.
What is the SMILES notation for (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate?
The canonical SMILES for (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate is CC(C)[C@H](NCC(=O)c1ccccc1)C(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate?
The InChIKey is JILDNTJZVRMZBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(2)23(25-16-21(26)20-12-7-4-8-13-20)24(28)29-15-9-14-22(27)30-17-19-10-5-3-6-11-19/h3-8,10-13,18,23,25H,9,14-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate?
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate is sourced from PubChem (CID 171055568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).