4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate

C16H23NO7 — CID 138472794

IUPAC4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
SMILESCC(C)COC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.O
InChIInChI=1S/C16H21NO6.H2O/c1-11(2)9-22-15(20)13(8-14(18)19)17-16(21)23-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,19);1H2
InChIKeyVIUKRVSVRGTONF-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.13
Rot. Bonds8

About 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate

4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate (PubChem CID 138472794) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate.

Molecular Properties

Compound Name4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
PubChem CID138472794
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
SMILESCC(C)COC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.O
InChIInChI=1S/C16H21NO6.H2O/c1-11(2)9-22-15(20)13(8-14(18)19)17-16(21)23-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,19);1H2
InChIKeyVIUKRVSVRGTONF-UHFFFAOYSA-N
XLogP1.13
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 56983510
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate?
The IUPAC name of 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate (CID 138472794) is 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate.
What is the SMILES notation for 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate?
The canonical SMILES for 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate is CC(C)COC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.O.
What is the InChIKey of 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate?
The InChIKey is VIUKRVSVRGTONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6.H2O/c1-11(2)9-22-15(20)13(8-14(18)19)17-16(21)23-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,21)(H,18,19);1H2.
What are the key properties of 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate?
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate has a molecular weight of 341.36 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate is sourced from PubChem (CID 138472794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).