3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C20H30N4O9 — CID 18466016

IUPAC3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)NCC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C20H30N4O9/c1-10(26)22-8-12(21)19(32)24-14(9-25)16(29)17(30)18(31)20(33)23-13(7-15(27)28)11-5-3-2-4-6-11/h2-6,12-14,16-18,25,29-31H,7-9,21H2,1H3,(H,22,26)(H,23,33)(H,24,32)(H,27,28)
InChIKeyJVHHNXMEYONWFP-UHFFFAOYSA-N
MW470.48 g/mol
LogP-3.66
Rot. Bonds13

About 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18466016) has the molecular formula C20H30N4O9 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
PubChem CID18466016
Molecular FormulaC20H30N4O9
Molecular Weight470.48 g/mol
Exact Mass470.20
IUPAC Name3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)NCC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C20H30N4O9/c1-10(26)22-8-12(21)19(32)24-14(9-25)16(29)17(30)18(31)20(33)23-13(7-15(27)28)11-5-3-2-4-6-11/h2-6,12-14,16-18,25,29-31H,7-9,21H2,1H3,(H,22,26)(H,23,33)(H,24,32)(H,27,28)
InChIKeyJVHHNXMEYONWFP-UHFFFAOYSA-N
XLogP-3.66
TPSA231.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 5-3.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113716
(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S,6S)-2,6-diamino-7-methyl-5-oxooctanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 139840753
5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
CID 18465975
(4S)-4-amino-5-[[(2S)-1-[[(2S,3R,4R,5S)-6-[[(1S)-2-carboxy-1-phenylethyl]amino]-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10929960
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10951950
(3S)-3-[[(2S,3R,4R,5S)-5-(4-aminobutanoylamino)-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10971987
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18466057
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11114485

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 18466016) is 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is CC(=O)NCC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JVHHNXMEYONWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O9/c1-10(26)22-8-12(21)19(32)24-14(9-25)16(29)17(30)18(31)20(33)23-13(7-15(27)28)11-5-3-2-4-6-11/h2-6,12-14,16-18,25,29-31H,7-9,21H2,1H3,(H,22,26)(H,23,33)(H,24,32)(H,27,28).
What are the key properties of 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 470.48 g/mol, XLogP of -3.66, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18466016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).