(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid

C12H25N3O5S — CID 107146129

IUPAC(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCC(C)(C)NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H25N3O5S/c1-5-6-7-9(10(16)17)14-11(18)13-8-12(2,3)15-21(4,19)20/h9,15H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyLBRGQPFNJYARCR-VIFPVBQESA-N
MW323.42 g/mol
LogP0.26
Rot. Bonds9

About (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid

(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid (PubChem CID 107146129) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid
PubChem CID107146129
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCC(C)(C)NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H25N3O5S/c1-5-6-7-9(10(16)17)14-11(18)13-8-12(2,3)15-21(4,19)20/h9,15H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyLBRGQPFNJYARCR-VIFPVBQESA-N
XLogP0.26
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid
CID 107827881
(2S)-4-amino-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]-4-oxobutanoic acid
CID 63859891
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
(2R)-2-(2,2-dimethylheptylcarbamoylamino)pentanoic acid
CID 107567309
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]hexanoic acid
CID 113470663
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
(2S)-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]hexanoic acid
CID 107146287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid (CID 107146129) is (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCC(C)(C)NS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid?
The InChIKey is LBRGQPFNJYARCR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-5-6-7-9(10(16)17)14-11(18)13-8-12(2,3)15-21(4,19)20/h9,15H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid?
(2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid has a molecular weight of 323.42 g/mol, XLogP of 0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).