[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate

C21H33N2O6P — CID 10410979

IUPAC[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate
SMILESCC(=O)N[C@H](C(N)=O)[C@@H]1CCc2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc21
InChIInChI=1S/C21H33N2O6P/c1-13(24)23-18(19(22)25)17-10-8-14-12-15(9-11-16(14)17)27-30(26,28-20(2,3)4)29-21(5,6)7/h9,11-12,17-18H,8,10H2,1-7H3,(H2,22,25)(H,23,24)/t17-,18+/m1/s1
InChIKeyKDQLYKPFPXQQRY-MSOLQXFVSA-N
MW440.48 g/mol
LogP3.82
Rot. Bonds7

About [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate

[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate (PubChem CID 10410979) has the molecular formula C21H33N2O6P and a molecular weight of 440.48 g/mol. Its IUPAC name is [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate.

Molecular Properties

Compound Name[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate
PubChem CID10410979
Molecular FormulaC21H33N2O6P
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate
SMILESCC(=O)N[C@H](C(N)=O)[C@@H]1CCc2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc21
InChIInChI=1S/C21H33N2O6P/c1-13(24)23-18(19(22)25)17-10-8-14-12-15(9-11-16(14)17)27-30(26,28-20(2,3)4)29-21(5,6)7/h9,11-12,17-18H,8,10H2,1-7H3,(H2,22,25)(H,23,24)/t17-,18+/m1/s1
InChIKeyKDQLYKPFPXQQRY-MSOLQXFVSA-N
XLogP3.82
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 10467195
methyl 2-acetamido-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 10062053
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
ditert-butyl [(13R,17R)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
CID 59801774
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-carbamoylpropanamide
CID 107683139
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-propan-2-ylacetamide
CID 107682990
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-methylpropanamide
CID 107683137
2-[[1-(ethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]butanamide
CID 107683580
N-[2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]acetamide
CID 22922683
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate?
The IUPAC name of [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate (CID 10410979) is [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate.
What is the SMILES notation for [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate?
The canonical SMILES for [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate is CC(=O)N[C@H](C(N)=O)[C@@H]1CCc2cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)ccc21.
What is the InChIKey of [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate?
The InChIKey is KDQLYKPFPXQQRY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H33N2O6P/c1-13(24)23-18(19(22)25)17-10-8-14-12-15(9-11-16(14)17)27-30(26,28-20(2,3)4)29-21(5,6)7/h9,11-12,17-18H,8,10H2,1-7H3,(H2,22,25)(H,23,24)/t17-,18+/m1/s1.
What are the key properties of [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate?
[(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate has a molecular weight of 440.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S)-1-acetamido-2-amino-2-oxoethyl]-2,3-dihydro-1H-inden-5-yl] ditert-butyl phosphate is sourced from PubChem (CID 10410979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).