(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid

C20H28N2O8 — CID 163007367

IUPAC(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid
SMILESC[C@H](O)CCC(=O)C[C@@H](N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t11-,12+,16+,17+/m0/s1
InChIKeyVOFCPUVKMIAYMR-JQHQGBHXSA-N
MW424.45 g/mol
LogP0.06
Rot. Bonds13

About (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid

(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid (PubChem CID 163007367) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid
PubChem CID163007367
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid
SMILESC[C@H](O)CCC(=O)C[C@@H](N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t11-,12+,16+,17+/m0/s1
InChIKeyVOFCPUVKMIAYMR-JQHQGBHXSA-N
XLogP0.06
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18746411
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483972
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735310
2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479180
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 19941379

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid?
The IUPAC name of (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid (CID 163007367) is (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid.
What is the SMILES notation for (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid?
The canonical SMILES for (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid is C[C@H](O)CCC(=O)C[C@@H](N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid?
The InChIKey is VOFCPUVKMIAYMR-JQHQGBHXSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t11-,12+,16+,17+/m0/s1.
What are the key properties of (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid?
(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid has a molecular weight of 424.45 g/mol, XLogP of 0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid is sourced from PubChem (CID 163007367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).