(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C17H23NO6 — CID 6994036

IUPAC(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyVJECGKAFPHEJQS-ZDUSSCGKSA-N
MW337.37 g/mol
LogP2.49
Rot. Bonds7

About (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 6994036) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID6994036
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyVJECGKAFPHEJQS-ZDUSSCGKSA-N
XLogP2.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 6994036) is (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is VJECGKAFPHEJQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1.
What are the key properties of (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 6994036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).