(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid

C16H31N2O8P — CID 66921999

IUPAC(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N(CC)C(C)=O.O=P(O)(O)O
InChIInChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21)8-13(17)15(14)18(7-3)10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,20,21);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
InChIKeyOFLCIEDYRGJHNO-ONAKXNSWSA-N
MW410.40 g/mol
LogP0.61
Rot. Bonds7

About (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid

(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid (PubChem CID 66921999) has the molecular formula C16H31N2O8P and a molecular weight of 410.40 g/mol. Its IUPAC name is (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
PubChem CID66921999
Molecular FormulaC16H31N2O8P
Molecular Weight410.40 g/mol
Exact Mass410.18
IUPAC Name(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N(CC)C(C)=O.O=P(O)(O)O
InChIInChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21)8-13(17)15(14)18(7-3)10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,20,21);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
InChIKeyOFLCIEDYRGJHNO-ONAKXNSWSA-N
XLogP0.61
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid with MolForge

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Related Compounds

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CID 65028
Ro 64-0802
CID 449381
Tamiflu
CID 78000
(3R,4R,5S)-5-carbamimidamido-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
CID 490476
(3R,4R,5S)-4-Acetylamino-3-((S)-sec-butoxy)-5-guanidino-cyclohex-1-enecarboxylic acid
CID 493874
(3R,4R,5S)-3-[(2R)-butan-2-yloxy]-5-carbamimidamido-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 493875
(3R,4R,5S)-4-acetamido-5-amino-3-[(1S)-1-ethylbut-3-enoxy]cyclohexene-1-carboxylic acid
CID 493859
(3R,4R,5S)-4-acetamido-5-amino-3-[(1S)-1-ethyloctoxy]cyclohexene-1-carboxylic acid
CID 493860
(3R,4R,5S)-4-Acetylamino-5-amino-3-((S)-3-cyclohexyl-1-ethyl-propoxy)-cyclohex-1-enecarboxylic acid
CID 5464655
(3R,4R,5S)-5-amino-4-acetamido-3-propoxycyclohex-1-ene-1-carboxylic acid
CID 480258
4-Acetylamino-5-amino-3-pentyloxy-cyclohex-1-enecarboxylic acid
CID 493852
(3R,4R,5S)-4-acetamido-5-amino-3-(cyclohexoxy)cyclohexene-1-carboxylic acid
CID 493861

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid?
The IUPAC name of (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid (CID 66921999) is (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid.
What is the SMILES notation for (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid?
The canonical SMILES for (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N(CC)C(C)=O.O=P(O)(O)O.
What is the InChIKey of (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid?
The InChIKey is OFLCIEDYRGJHNO-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21)8-13(17)15(14)18(7-3)10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,20,21);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1.
What are the key properties of (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid?
(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid has a molecular weight of 410.40 g/mol, XLogP of 0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid is sourced from PubChem (CID 66921999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).