2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid

C13H26N2O3 — CID 113308619

IUPAC2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-13(7-2,11(17)18)8-15-10(16)9(14)12(3,4)5/h9H,6-8,14H2,1-5H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCPYIZQGPQYUBHQ-SECBINFHSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds6

About 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid

2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 113308619) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID113308619
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-13(7-2,11(17)18)8-15-10(16)9(14)12(3,4)5/h9H,6-8,14H2,1-5H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCPYIZQGPQYUBHQ-SECBINFHSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethylbutanamide
CID 115360318
2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-ethylbutanoic acid
CID 112555766
(2R)-2-amino-N-(2,3-dihydroxy-2-methylpropyl)-3,3-dimethylbutanamide
CID 103930127
(2S)-2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-dimethylbutanamide;hydrochloride
CID 119736012
2-ethyl-2-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]butanoic acid
CID 115430382
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
(2S)-2-amino-N-[2-(dimethylamino)-2-methylpropyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119830610
(2S)-2-amino-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3,3-dimethylbutanamide
CID 58124579
2-amino-N-(2-ethylbutyl)-3,3-dimethylbutanamide
CID 115750981
2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid
CID 113308612
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
N-(2-acetamidoethyl)-2-amino-3,3-dimethylbutanamide
CID 76893602

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid (CID 113308619) is 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is CPYIZQGPQYUBHQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-13(7-2,11(17)18)8-15-10(16)9(14)12(3,4)5/h9H,6-8,14H2,1-5H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).