ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid

C18H34N3O9P — CID 46201074

IUPACethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)CN)C1.O=P(O)(O)O
InChIInChI=1S/C18H31N3O5.H3O4P/c1-5-13(6-2)26-15-9-12(18(24)25-7-3)8-14(21-16(23)10-19)17(15)20-11(4)22;1-5(2,3)4/h9,13-15,17H,5-8,10,19H2,1-4H3,(H,20,22)(H,21,23);(H3,1,2,3,4)/t14-,15+,17+;/m0./s1
InChIKeyGSCLPOCCJSLHPK-FFMLRVAQSA-N
MW467.46 g/mol
LogP-0.53
Rot. Bonds9

About ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid

ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid (PubChem CID 46201074) has the molecular formula C18H34N3O9P and a molecular weight of 467.46 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
PubChem CID46201074
Molecular FormulaC18H34N3O9P
Molecular Weight467.46 g/mol
Exact Mass467.20
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)CN)C1.O=P(O)(O)O
InChIInChI=1S/C18H31N3O5.H3O4P/c1-5-13(6-2)26-15-9-12(18(24)25-7-3)8-14(21-16(23)10-19)17(15)20-11(4)22;1-5(2,3)4/h9,13-15,17H,5-8,10,19H2,1-4H3,(H,20,22)(H,21,23);(H3,1,2,3,4)/t14-,15+,17+;/m0./s1
InChIKeyGSCLPOCCJSLHPK-FFMLRVAQSA-N
XLogP-0.53
TPSA197.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid (CID 46201074) is ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)CN)C1.O=P(O)(O)O.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid?
The InChIKey is GSCLPOCCJSLHPK-FFMLRVAQSA-N. The full InChI is InChI=1S/C18H31N3O5.H3O4P/c1-5-13(6-2)26-15-9-12(18(24)25-7-3)8-14(21-16(23)10-19)17(15)20-11(4)22;1-5(2,3)4/h9,13-15,17H,5-8,10,19H2,1-4H3,(H,20,22)(H,21,23);(H3,1,2,3,4)/t14-,15+,17+;/m0./s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid?
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid has a molecular weight of 467.46 g/mol, XLogP of -0.53, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid is sourced from PubChem (CID 46201074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).