(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H21NO8 — CID 146014921

IUPAC(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(C(=O)C(N)CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H21NO8/c1-7-2-4-8(5-3-7)10(18)9(17)6-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,9,11-14,16,19-21H,6,17H2,1H3,(H,22,23)/t9?,11-,12-,13+,14-,16+/m0/s1
InChIKeyLCLSUHHWDCKFPJ-QGXMKYLMSA-N
MW355.34 g/mol
LogP-1.59
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146014921) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID146014921
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(C(=O)C(N)CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H21NO8/c1-7-2-4-8(5-3-7)10(18)9(17)6-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,9,11-14,16,19-21H,6,17H2,1H3,(H,22,23)/t9?,11-,12-,13+,14-,16+/m0/s1
InChIKeyLCLSUHHWDCKFPJ-QGXMKYLMSA-N
XLogP-1.59
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171394535
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171395142
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
3,4,5-trihydroxy-6-[(3-phenyloxiran-2-yl)methoxy]oxane-2-carboxylic acid
CID 131838912
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170073095
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146014921) is (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1ccc(C(=O)C(N)CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LCLSUHHWDCKFPJ-QGXMKYLMSA-N. The full InChI is InChI=1S/C16H21NO8/c1-7-2-4-8(5-3-7)10(18)9(17)6-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,9,11-14,16,19-21H,6,17H2,1H3,(H,22,23)/t9?,11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of -1.59, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).