(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate

C25H21NO7 — CID 40943653

IUPAC(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C25H21NO7/c1-2-18(26-25(30)31-14-15-8-4-3-5-9-15)24(29)32-16-12-19(27)22-21(13-16)33-20-11-7-6-10-17(20)23(22)28/h3-13,18,27H,2,14H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyUMJIVCDZHGORSD-SFHVURJKSA-N
MW447.44 g/mol
LogP4.26
Rot. Bonds6

About (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate

(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 40943653) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID40943653
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C25H21NO7/c1-2-18(26-25(30)31-14-15-8-4-3-5-9-15)24(29)32-16-12-19(27)22-21(13-16)33-20-11-7-6-10-17(20)23(22)28/h3-13,18,27H,2,14H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyUMJIVCDZHGORSD-SFHVURJKSA-N
XLogP4.26
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 40944071
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
3-[(4-fluorophenyl)methoxy]-1-hydroxyxanthen-9-one
CID 6226763
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
1,3-dihydroxyxanthen-9-one
CID 5488193
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate (CID 40943653) is (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate is CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UMJIVCDZHGORSD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21NO7/c1-2-18(26-25(30)31-14-15-8-4-3-5-9-15)24(29)32-16-12-19(27)22-21(13-16)33-20-11-7-6-10-17(20)23(22)28/h3-13,18,27H,2,14H2,1H3,(H,26,30)/t18-/m0/s1.
What are the key properties of (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate?
(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 447.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 40943653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).