2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid

C18H39N3O6 — CID 173104532

IUPAC2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(NC(C)(C)C)C(=O)O.CCCC(N)C(=O)O
InChIInChI=1S/C7H15NO2.C6H13NO2.C5H11NO2/c1-5(6(9)10)8-7(2,3)4;1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h5,8H,1-4H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyJMWXQWIHEXFIST-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.49
Rot. Bonds8

About 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid

2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid (PubChem CID 173104532) has the molecular formula C18H39N3O6 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid
PubChem CID173104532
Molecular FormulaC18H39N3O6
Molecular Weight393.53 g/mol
Exact Mass393.28
IUPAC Name2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid
SMILESCC(C)CC(N)C(=O)O.CC(NC(C)(C)C)C(=O)O.CCCC(N)C(=O)O
InChIInChI=1S/C7H15NO2.C6H13NO2.C5H11NO2/c1-5(6(9)10)8-7(2,3)4;1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h5,8H,1-4H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyJMWXQWIHEXFIST-UHFFFAOYSA-N
XLogP1.49
TPSA175.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
(2S)-2-amino-4,4-dimethylpentanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 18635634
(2S)-2-amino-4-methylpentanoic acid;2-hydroxyacetic acid
CID 160585227
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid (CID 173104532) is 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid is CC(C)CC(N)C(=O)O.CC(NC(C)(C)C)C(=O)O.CCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid?
The InChIKey is JMWXQWIHEXFIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C6H13NO2.C5H11NO2/c1-5(6(9)10)8-7(2,3)4;1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h5,8H,1-4H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid?
2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid has a molecular weight of 393.53 g/mol, XLogP of 1.49, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;2-aminopentanoic acid;2-(tert-butylamino)propanoic acid is sourced from PubChem (CID 173104532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).