2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid

C28H40N2O8 — CID 167530057

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O.NC(CO)(CO)CO
InChIInChI=1S/C24H29NO5.C4H11NO3/c1-17(22(26)16-30-2)14-21(25-23(27)12-13-24(28)29)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;5-4(1-6,2-7)3-8/h3-11,17,21H,12-16H2,1-2H3,(H,25,27)(H,28,29);6-8H,1-3,5H2/t17-,21+;/m1./s1
InChIKeyFBMJQYVKCUIZLH-JKSHRDEXSA-N
MW532.63 g/mol
LogP1.15
Rot. Bonds15

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 167530057) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid
PubChem CID167530057
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O.NC(CO)(CO)CO
InChIInChI=1S/C24H29NO5.C4H11NO3/c1-17(22(26)16-30-2)14-21(25-23(27)12-13-24(28)29)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;5-4(1-6,2-7)3-8/h3-11,17,21H,12-16H2,1-2H3,(H,25,27)(H,28,29);6-8H,1-3,5H2/t17-,21+;/m1./s1
InChIKeyFBMJQYVKCUIZLH-JKSHRDEXSA-N
XLogP1.15
TPSA179.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
CID 68752507
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid
CID 123188755
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid (CID 167530057) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid is COCC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FBMJQYVKCUIZLH-JKSHRDEXSA-N. The full InChI is InChI=1S/C24H29NO5.C4H11NO3/c1-17(22(26)16-30-2)14-21(25-23(27)12-13-24(28)29)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19;5-4(1-6,2-7)3-8/h3-11,17,21H,12-16H2,1-2H3,(H,25,27)(H,28,29);6-8H,1-3,5H2/t17-,21+;/m1./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 532.63 g/mol, XLogP of 1.15, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167530057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).