(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate

C19H25NO5 — CID 7082300

IUPAC(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
SMILESCCCc1cc(=O)oc2c(C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-4-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(19(23)24)11(3)5-2/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)/t11-,17-/m0/s1
InChIKeyQUNCZWVRGYTLBS-GTNSWQLSSA-N
MW347.41 g/mol
LogP0.68
Rot. Bonds8

About (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate

(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate (PubChem CID 7082300) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
PubChem CID7082300
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
SMILESCCCc1cc(=O)oc2c(C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-4-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(19(23)24)11(3)5-2/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)/t11-,17-/m0/s1
InChIKeyQUNCZWVRGYTLBS-GTNSWQLSSA-N
XLogP0.68
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
CID 6994932
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate (CID 7082300) is (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate is CCCc1cc(=O)oc2c(C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC)c(O)ccc12.
What is the InChIKey of (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate?
The InChIKey is QUNCZWVRGYTLBS-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(19(23)24)11(3)5-2/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)/t11-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate?
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate has a molecular weight of 347.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate is sourced from PubChem (CID 7082300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).