(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H29N3O6 — CID 506028

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C21H29N3O6/c1-4-10-24(11-9-14-5-7-15(29-3)8-6-14)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-8,12,16,18-19H,4,9-11,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyYXVWZXNBJBBMNW-QXAKKESOSA-N
MW419.48 g/mol
LogP0.68
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 506028) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID506028
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C21H29N3O6/c1-4-10-24(11-9-14-5-7-15(29-3)8-6-14)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-8,12,16,18-19H,4,9-11,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyYXVWZXNBJBBMNW-QXAKKESOSA-N
XLogP0.68
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.68
H-Bond Donors ≤ 53
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-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 506028) is (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCN(CCc1ccc(OC)cc1)C(=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-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YXVWZXNBJBBMNW-QXAKKESOSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-4-10-24(11-9-14-5-7-15(29-3)8-6-14)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-8,12,16,18-19H,4,9-11,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 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-[2-(4-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 506028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).