(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol

C23H47N3O6 — CID 161479632

IUPAC(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol
SMILESCCC(C)C=O.CC[C@@H](C)C1NC(=O)NC1=O.CC[C@@H](C)CO.CC[C@@H](C)[C@@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2.C6H13NO2.C5H12O.C5H10O/c1-3-4(2)5-6(10)9-7(11)8-5;1-3-4(2)5(7)6(8)9;2*1-3-5(2)4-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11);4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3/t4-,5?;4-,5-;5-;/m111./s1
InChIKeyWEEJMMXXXLRMGT-WSEYXZFTSA-N
MW461.64 g/mol
LogP2.94
Rot. Bonds9

About (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol

(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol (PubChem CID 161479632) has the molecular formula C23H47N3O6 and a molecular weight of 461.64 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol
PubChem CID161479632
Molecular FormulaC23H47N3O6
Molecular Weight461.64 g/mol
Exact Mass461.35
IUPAC Name(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol
SMILESCCC(C)C=O.CC[C@@H](C)C1NC(=O)NC1=O.CC[C@@H](C)CO.CC[C@@H](C)[C@@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2.C6H13NO2.C5H12O.C5H10O/c1-3-4(2)5-6(10)9-7(11)8-5;1-3-4(2)5(7)6(8)9;2*1-3-5(2)4-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11);4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3/t4-,5?;4-,5-;5-;/m111./s1
InChIKeyWEEJMMXXXLRMGT-WSEYXZFTSA-N
XLogP2.94
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol with MolForge

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Related Compounds

(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
CID 90040731
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;azane
CID 87185080
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542
bis((2S,3S)-2-amino-3-methylpentanoic acid);formaldehyde
CID 174851375
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol?
The IUPAC name of (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol (CID 161479632) is (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol.
What is the SMILES notation for (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol?
The canonical SMILES for (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol is CCC(C)C=O.CC[C@@H](C)C1NC(=O)NC1=O.CC[C@@H](C)CO.CC[C@@H](C)[C@@H](N)C(=O)O.
What is the InChIKey of (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol?
The InChIKey is WEEJMMXXXLRMGT-WSEYXZFTSA-N. The full InChI is InChI=1S/C7H12N2O2.C6H13NO2.C5H12O.C5H10O/c1-3-4(2)5-6(10)9-7(11)8-5;1-3-4(2)5(7)6(8)9;2*1-3-5(2)4-6/h4-5H,3H2,1-2H3,(H2,8,9,10,11);4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3/t4-,5?;4-,5-;5-;/m111./s1.
What are the key properties of (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol?
(2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol has a molecular weight of 461.64 g/mol, XLogP of 2.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-methylpentanoic acid;5-[(2R)-butan-2-yl]imidazolidine-2,4-dione;(2R)-2-methylbutanal;(2R)-2-methylbutan-1-ol is sourced from PubChem (CID 161479632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).