(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid

C25H43N3O10 — CID 139993404

IUPAC(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid
SMILESCCC(N)C(=O)C[C@@](C(=O)[C@H](C)O)(C(=O)[C@@](C(=O)[C@@](C)(O)C(=O)O)([C@@H](C)CC)N(C)C(=O)[C@@H](C)O)N(C)C
InChIInChI=1S/C25H43N3O10/c1-10-13(3)25(28(9)19(33)15(5)30,20(34)23(6,38)22(36)37)21(35)24(27(7)8,18(32)14(4)29)12-17(31)16(26)11-2/h13-16,29-30,38H,10-12,26H2,1-9H3,(H,36,37)/t13-,14-,15+,16?,23+,24+,25-/m0/s1
InChIKeySTYQHVBTLLFCNQ-IQZWMLFLSA-N
MW545.63 g/mol
LogP-1.47
Rot. Bonds16

About (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid

(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid (PubChem CID 139993404) has the molecular formula C25H43N3O10 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid.

Molecular Properties

Compound Name(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid
PubChem CID139993404
Molecular FormulaC25H43N3O10
Molecular Weight545.63 g/mol
Exact Mass545.29
IUPAC Name(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid
SMILESCCC(N)C(=O)C[C@@](C(=O)[C@H](C)O)(C(=O)[C@@](C(=O)[C@@](C)(O)C(=O)O)([C@@H](C)CC)N(C)C(=O)[C@@H](C)O)N(C)C
InChIInChI=1S/C25H43N3O10/c1-10-13(3)25(28(9)19(33)15(5)30,20(34)23(6,38)22(36)37)21(35)24(27(7)8,18(32)14(4)29)12-17(31)16(26)11-2/h13-16,29-30,38H,10-12,26H2,1-9H3,(H,36,37)/t13-,14-,15+,16?,23+,24+,25-/m0/s1
InChIKeySTYQHVBTLLFCNQ-IQZWMLFLSA-N
XLogP-1.47
TPSA215.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic 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,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
CID 140968568
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methylbutanamide
CID 79377752
(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid
CID 88778862
2,4-dihydroxy-2-methyl-3-oxopentanoic acid;zinc
CID 157494220
3-(1-aminoethyl)-3,4-dimethylhexanoic acid
CID 66096869
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
3-amino-2-(dimethylamino)-2-methylpentanoic acid
CID 174424102
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
CID 18760901
2-amino-N,N-dimethylbutanamide
CID 43649466
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid?
The IUPAC name of (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid (CID 139993404) is (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid.
What is the SMILES notation for (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid?
The canonical SMILES for (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid is CCC(N)C(=O)C[C@@](C(=O)[C@H](C)O)(C(=O)[C@@](C(=O)[C@@](C)(O)C(=O)O)([C@@H](C)CC)N(C)C(=O)[C@@H](C)O)N(C)C.
What is the InChIKey of (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid?
The InChIKey is STYQHVBTLLFCNQ-IQZWMLFLSA-N. The full InChI is InChI=1S/C25H43N3O10/c1-10-13(3)25(28(9)19(33)15(5)30,20(34)23(6,38)22(36)37)21(35)24(27(7)8,18(32)14(4)29)12-17(31)16(26)11-2/h13-16,29-30,38H,10-12,26H2,1-9H3,(H,36,37)/t13-,14-,15+,16?,23+,24+,25-/m0/s1.
What are the key properties of (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid?
(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid has a molecular weight of 545.63 g/mol, XLogP of -1.47, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid is sourced from PubChem (CID 139993404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).