[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate

C21H25N2O8P — CID 118202756

IUPAC[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](N(N)C(=O)c1ccccc1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C21H25N2O8P/c1-13(24)15-9-10-17-16(11-15)18(23(22)20(25)14-7-5-4-6-8-14)19(21(2,3)31-17)29-12-30-32(26,27)28/h4-11,18-19H,12,22H2,1-3H3,(H2,26,27,28)/t18-,19+/m0/s1
InChIKeySYDDKVKAWWEBAN-RBUKOAKNSA-N
MW464.41 g/mol
LogP2.57
Rot. Bonds7

About [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate

[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 118202756) has the molecular formula C21H25N2O8P and a molecular weight of 464.41 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
PubChem CID118202756
Molecular FormulaC21H25N2O8P
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](N(N)C(=O)c1ccccc1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C21H25N2O8P/c1-13(24)15-9-10-17-16(11-15)18(23(22)20(25)14-7-5-4-6-8-14)19(21(2,3)31-17)29-12-30-32(26,27)28/h4-11,18-19H,12,22H2,1-3H3,(H2,26,27,28)/t18-,19+/m0/s1
InChIKeySYDDKVKAWWEBAN-RBUKOAKNSA-N
XLogP2.57
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197923
[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 140750516
sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162311509
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate
CID 88718422
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 13222916
[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 10709125
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (CID 118202756) is [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](N(N)C(=O)c1ccccc1)[C@@H](OCOP(=O)(O)O)C(C)(C)O2.
What is the InChIKey of [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is SYDDKVKAWWEBAN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25N2O8P/c1-13(24)15-9-10-17-16(11-15)18(23(22)20(25)14-7-5-4-6-8-14)19(21(2,3)31-17)29-12-30-32(26,27)28/h4-11,18-19H,12,22H2,1-3H3,(H2,26,27,28)/t18-,19+/m0/s1.
What are the key properties of [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 464.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 118202756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).