(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid

C22H23NO6 — CID 6352911

IUPAC(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NCc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13-,19+/m1/s1
InChIKeyIJAAWTXJFCQYFT-YJYMSZOUSA-N
MW397.43 g/mol
LogP3.88
Rot. Bonds8

About (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid

(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid (PubChem CID 6352911) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
PubChem CID6352911
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NCc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13-,19+/m1/s1
InChIKeyIJAAWTXJFCQYFT-YJYMSZOUSA-N
XLogP3.88
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid
CID 38990191
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
CID 52995007
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
3-(4-fluorophenoxy)-7-hydroxy-8-methylchromen-4-one
CID 5413043
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid (CID 6352911) is (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NCc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid?
The InChIKey is IJAAWTXJFCQYFT-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13-,19+/m1/s1.
What are the key properties of (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid?
(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 6352911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).