(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19N3O6 — CID 46892138

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCNC(=O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H19N3O6/c1-3-14-11(18)9(17)10-8(15-5(2)16)6(13)4-7(21-10)12(19)20/h4,6,8-10,17H,3,13H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t6-,8+,9-,10+/m0/s1
InChIKeyAPUFQCKSIZQLON-QRYDPKPESA-N
MW301.30 g/mol
LogP-2.32
Rot. Bonds5

About (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 46892138) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID46892138
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCNC(=O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H19N3O6/c1-3-14-11(18)9(17)10-8(15-5(2)16)6(13)4-7(21-10)12(19)20/h4,6,8-10,17H,3,13H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t6-,8+,9-,10+/m0/s1
InChIKeyAPUFQCKSIZQLON-QRYDPKPESA-N
XLogP-2.32
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (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) is (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCNC(=O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is APUFQCKSIZQLON-QRYDPKPESA-N. The full InChI is InChI=1S/C12H19N3O6/c1-3-14-11(18)9(17)10-8(15-5(2)16)6(13)4-7(21-10)12(19)20/h4,6,8-10,17H,3,13H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t6-,8+,9-,10+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of -2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 46892138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).