(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H28N4O9 — CID 71723922

IUPAC(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccccc1CC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C21H28N4O9/c1-10(27)23-17-12(8-15(20(31)32)34-19(17)18(30)13(28)9-26)24-21(22)25-16(29)7-11-5-3-4-6-14(11)33-2/h3-6,8,12-13,17-19,26,28,30H,7,9H2,1-2H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t12-,13+,17+,18+,19+/m0/s1
InChIKeyYJXZYDUYEYUXMF-KIVPVIKRSA-N
MW480.47 g/mol
LogP-2.38
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71723922) has the molecular formula C21H28N4O9 and a molecular weight of 480.47 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71723922
Molecular FormulaC21H28N4O9
Molecular Weight480.47 g/mol
Exact Mass480.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccccc1CC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C21H28N4O9/c1-10(27)23-17-12(8-15(20(31)32)34-19(17)18(30)13(28)9-26)24-21(22)25-16(29)7-11-5-3-4-6-14(11)33-2/h3-6,8,12-13,17-19,26,28,30H,7,9H2,1-2H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t12-,13+,17+,18+,19+/m0/s1
InChIKeyYJXZYDUYEYUXMF-KIVPVIKRSA-N
XLogP-2.38
TPSA213.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71723922) is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccccc1CC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YJXZYDUYEYUXMF-KIVPVIKRSA-N. The full InChI is InChI=1S/C21H28N4O9/c1-10(27)23-17-12(8-15(20(31)32)34-19(17)18(30)13(28)9-26)24-21(22)25-16(29)7-11-5-3-4-6-14(11)33-2/h3-6,8,12-13,17-19,26,28,30H,7,9H2,1-2H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t12-,13+,17+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 480.47 g/mol, XLogP of -2.38, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71723922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).