(2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H27N3O10 — CID 70681853

IUPAC(2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H27N3O10/c1-10(26)22-16-12(8-15(20(31)32)34-18(16)17(28)14(27)9-25)23-21(33)24-13(19(29)30)7-11-5-3-2-4-6-11/h2-6,8,12-14,16-18,25,27-28H,7,9H2,1H3,(H,22,26)(H,29,30)(H,31,32)(H2,23,24,33)/t12-,13-,14+,16+,17+,18+/m0/s1
InChIKeyCOEGFEJXOQPUQY-CHXZJSKSSA-N
MW481.46 g/mol
LogP-2.06
Rot. Bonds10

About (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 70681853) has the molecular formula C21H27N3O10 and a molecular weight of 481.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-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-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID70681853
Molecular FormulaC21H27N3O10
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H27N3O10/c1-10(26)22-16-12(8-15(20(31)32)34-18(16)17(28)14(27)9-25)23-21(33)24-13(19(29)30)7-11-5-3-2-4-6-11/h2-6,8,12-14,16-18,25,27-28H,7,9H2,1H3,(H,22,26)(H,29,30)(H,31,32)(H2,23,24,33)/t12-,13-,14+,16+,17+,18+/m0/s1
InChIKeyCOEGFEJXOQPUQY-CHXZJSKSSA-N
XLogP-2.06
TPSA214.75 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 5-2.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-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-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 70681853) is (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-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-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-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-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is COEGFEJXOQPUQY-CHXZJSKSSA-N. The full InChI is InChI=1S/C21H27N3O10/c1-10(26)22-16-12(8-15(20(31)32)34-18(16)17(28)14(27)9-25)23-21(33)24-13(19(29)30)7-11-5-3-2-4-6-11/h2-6,8,12-14,16-18,25,27-28H,7,9H2,1H3,(H,22,26)(H,29,30)(H,31,32)(H2,23,24,33)/t12-,13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 481.46 g/mol, XLogP of -2.06, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 70681853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).