(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid

C16H21NO5 — CID 176600849

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-14(19)9-12(15(20)21)17-10-13(18)11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyAUSILEOIDFBVED-LBPRGKRZSA-N
MW307.35 g/mol
LogP1.64
Rot. Bonds7

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid (PubChem CID 176600849) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
PubChem CID176600849
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-14(19)9-12(15(20)21)17-10-13(18)11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyAUSILEOIDFBVED-LBPRGKRZSA-N
XLogP1.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate
CID 159663662
2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium
CID 101336550

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid (CID 176600849) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid is CC(C)(C)OC(=O)C[C@H](NCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid?
The InChIKey is AUSILEOIDFBVED-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-14(19)9-12(15(20)21)17-10-13(18)11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid is sourced from PubChem (CID 176600849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).