2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid

C13H26N2O5S — CID 107471749

IUPAC2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)CC(CN)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H26N2O5S/c1-13(2,3)7-9(8-14)11(16)15-10(12(17)18)5-6-21(4,19)20/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFGXJLDNXEBXOCR-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.00
Rot. Bonds8

About 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 107471749) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID107471749
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)CC(CN)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H26N2O5S/c1-13(2,3)7-9(8-14)11(16)15-10(12(17)18)5-6-21(4,19)20/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFGXJLDNXEBXOCR-UHFFFAOYSA-N
XLogP0.00
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824122
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
CID 65292154
(2R)-2-[2-(aminomethyl)pentanoylamino]-3-hydroxypropanoic acid
CID 80750422
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate
CID 114094136
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid (CID 107471749) is 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid is CC(C)(C)CC(CN)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is FGXJLDNXEBXOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-13(2,3)7-9(8-14)11(16)15-10(12(17)18)5-6-21(4,19)20/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 322.43 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 107471749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).