(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C14H17NO6 — CID 2733408

IUPAC(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyBGMCTGARFXPQML-NSHDSACASA-N
MW295.29 g/mol
LogP1.32
Rot. Bonds7

About (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 2733408) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID2733408
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyBGMCTGARFXPQML-NSHDSACASA-N
XLogP1.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 2733408) is (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is BGMCTGARFXPQML-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17)/t11-/m0/s1.
What are the key properties of (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 2733408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).