(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid

C16H19NO7 — CID 67830750

IUPAC(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCOC(=O)CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO7/c1-23-14(19)9-12(18)7-8-13(15(20)21)17-16(22)24-10-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyHTPWNRVGTDARCE-ZDUSSCGKSA-N
MW337.33 g/mol
LogP1.28
Rot. Bonds9

About (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid

(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 67830750) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID67830750
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCOC(=O)CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO7/c1-23-14(19)9-12(18)7-8-13(15(20)21)17-16(22)24-10-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyHTPWNRVGTDARCE-ZDUSSCGKSA-N
XLogP1.28
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400

Frequently Asked Questions

What is the IUPAC name of (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid (CID 67830750) is (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid is COC(=O)CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is HTPWNRVGTDARCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO7/c1-23-14(19)9-12(18)7-8-13(15(20)21)17-16(22)24-10-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3,(H,17,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid?
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 337.33 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 67830750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).