(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid

C11H21NO5S — CID 119361403

IUPAC(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-7(2)5-9(11(14)15)12-10(13)6-18(16,17)8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyYRXNNWXCNIZSPD-VIFPVBQESA-N
MW279.36 g/mol
LogP0.43
Rot. Bonds7

About (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid

(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid (PubChem CID 119361403) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
PubChem CID119361403
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-7(2)5-9(11(14)15)12-10(13)6-18(16,17)8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyYRXNNWXCNIZSPD-VIFPVBQESA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[2-(2-methylpropylsulfonyl)acetyl]amino]pentanoic acid
CID 119361439
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
4-methyl-2-(2-propan-2-ylsulfonylethylamino)pentanoic acid
CID 106727471
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
CID 138523569
(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
CID 119363310
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 24708720
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid (CID 119361403) is (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)CS(=O)(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid?
The InChIKey is YRXNNWXCNIZSPD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO5S/c1-7(2)5-9(11(14)15)12-10(13)6-18(16,17)8(3)4/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid is sourced from PubChem (CID 119361403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).