(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C20H29N3O8 — CID 90662907

IUPAC(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N3O8/c1-10(23-19(28)12(21)7-11-5-3-2-4-6-11)18(27)22-9-14(25)17-16(26)13(24)8-15(31-17)20(29)30/h2-6,10,12-17,24-26H,7-9,21H2,1H3,(H,22,27)(H,23,28)(H,29,30)/t10-,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyHQYRUUIMTSKVMX-AKEOTLKHSA-N
MW439.47 g/mol
LogP-2.50
Rot. Bonds9

About (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 90662907) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID90662907
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N3O8/c1-10(23-19(28)12(21)7-11-5-3-2-4-6-11)18(27)22-9-14(25)17-16(26)13(24)8-15(31-17)20(29)30/h2-6,10,12-17,24-26H,7-9,21H2,1H3,(H,22,27)(H,23,28)(H,29,30)/t10-,12-,13+,14-,15-,16+,17+/m0/s1
InChIKeyHQYRUUIMTSKVMX-AKEOTLKHSA-N
XLogP-2.50
TPSA191.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 90662907) is (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HQYRUUIMTSKVMX-AKEOTLKHSA-N. The full InChI is InChI=1S/C20H29N3O8/c1-10(23-19(28)12(21)7-11-5-3-2-4-6-11)18(27)22-9-14(25)17-16(26)13(24)8-15(31-17)20(29)30/h2-6,10,12-17,24-26H,7-9,21H2,1H3,(H,22,27)(H,23,28)(H,29,30)/t10-,12-,13+,14-,15-,16+,17+/m0/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of -2.50, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(1S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90662907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).