(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

C15H23F3N4O7 — CID 70198532

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCNN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O5.C2HF3O2/c1-4-15-17(5-2)12(19)11-10(16-7(3)18)8(14)6-9(22-11)13(20)21;3-2(4,5)1(6)7/h6,8,10-11,15H,4-5,14H2,1-3H3,(H,16,18)(H,20,21);(H,6,7)/t8-,10+,11+;/m0./s1
InChIKeyWARCJYPCLZOKSJ-RUEVCVNKSA-N
MW428.36 g/mol
LogP-0.81
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70198532) has the molecular formula C15H23F3N4O7 and a molecular weight of 428.36 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70198532
Molecular FormulaC15H23F3N4O7
Molecular Weight428.36 g/mol
Exact Mass428.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCNN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O5.C2HF3O2/c1-4-15-17(5-2)12(19)11-10(16-7(3)18)8(14)6-9(22-11)13(20)21;3-2(4,5)1(6)7/h6,8,10-11,15H,4-5,14H2,1-3H3,(H,16,18)(H,20,21);(H,6,7)/t8-,10+,11+;/m0./s1
InChIKeyWARCJYPCLZOKSJ-RUEVCVNKSA-N
XLogP-0.81
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46892138
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70197045
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505946
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4631612
(3S,4R)-3-acetamido-2-[(R)-[butan-2-yl(propyl)amino]-hydroxymethyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275966
3-acetamido-4-(diaminomethylamino)-2-(1-ethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 22210776
hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid
CID 162124979
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70198532) is (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is CCNN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WARCJYPCLZOKSJ-RUEVCVNKSA-N. The full InChI is InChI=1S/C13H22N4O5.C2HF3O2/c1-4-15-17(5-2)12(19)11-10(16-7(3)18)8(14)6-9(22-11)13(20)21;3-2(4,5)1(6)7/h6,8,10-11,15H,4-5,14H2,1-3H3,(H,16,18)(H,20,21);(H,6,7)/t8-,10+,11+;/m0./s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 428.36 g/mol, XLogP of -0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(ethylamino)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).