(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C28H42N4O12 — CID 144831446

IUPAC(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)(CO)C(=O)NCCCCC(N)C(=O)NCCC(=O)Nc1cc(COC(=O)O)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C28H42N4O12/c1-28(2,15-33)26(39)31-9-4-3-5-18(29)24(36)30-10-8-22(35)32-19-11-16(14-42-27(40)41)6-7-20(19)43-23-13-17(34)12-21(44-23)25(37)38/h6-7,11,17-18,21,23,33-34H,3-5,8-10,12-15,29H2,1-2H3,(H,30,36)(H,31,39)(H,32,35)(H,37,38)(H,40,41)/t17-,18?,21-,23+/m0/s1
InChIKeyBHCNNNLGXRTKNR-BKDSBTAWSA-N
MW626.66 g/mol
LogP0.29
Rot. Bonds17

About (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 144831446) has the molecular formula C28H42N4O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID144831446
Molecular FormulaC28H42N4O12
Molecular Weight626.66 g/mol
Exact Mass626.28
IUPAC Name(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)(CO)C(=O)NCCCCC(N)C(=O)NCCC(=O)Nc1cc(COC(=O)O)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C28H42N4O12/c1-28(2,15-33)26(39)31-9-4-3-5-18(29)24(36)30-10-8-22(35)32-19-11-16(14-42-27(40)41)6-7-20(19)43-23-13-17(34)12-21(44-23)25(37)38/h6-7,11,17-18,21,23,33-34H,3-5,8-10,12-15,29H2,1-2H3,(H,30,36)(H,31,39)(H,32,35)(H,37,38)(H,40,41)/t17-,18?,21-,23+/m0/s1
InChIKeyBHCNNNLGXRTKNR-BKDSBTAWSA-N
XLogP0.29
TPSA256.07 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 50.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 145375010
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
CID 145375025
6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178093637
CID 174338686
CID 174338686
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
CID 163235312
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171065691
(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 177314733
(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 145416654
6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 144831446) is (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(C)(CO)C(=O)NCCCCC(N)C(=O)NCCC(=O)Nc1cc(COC(=O)O)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is BHCNNNLGXRTKNR-BKDSBTAWSA-N. The full InChI is InChI=1S/C28H42N4O12/c1-28(2,15-33)26(39)31-9-4-3-5-18(29)24(36)30-10-8-22(35)32-19-11-16(14-42-27(40)41)6-7-20(19)43-23-13-17(34)12-21(44-23)25(37)38/h6-7,11,17-18,21,23,33-34H,3-5,8-10,12-15,29H2,1-2H3,(H,30,36)(H,31,39)(H,32,35)(H,37,38)(H,40,41)/t17-,18?,21-,23+/m0/s1.
What are the key properties of (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 626.66 g/mol, XLogP of 0.29, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 144831446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).