(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid

C12H24N2O4S — CID 113490718

IUPAC(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)S(C)=O
InChIInChI=1S/C12H24N2O4S/c1-8(19(5)18)6-7-13-11(17)14-9(10(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-,19?/m1/s1
InChIKeyLTPXHAHFZLBTQS-WXMYWZDGSA-N
MW292.40 g/mol
LogP0.94
Rot. Bonds6

About (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid (PubChem CID 113490718) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
PubChem CID113490718
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)S(C)=O
InChIInChI=1S/C12H24N2O4S/c1-8(19(5)18)6-7-13-11(17)14-9(10(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-,19?/m1/s1
InChIKeyLTPXHAHFZLBTQS-WXMYWZDGSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
CID 129434504
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
CID 104866571
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid (CID 113490718) is (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid is CC(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)S(C)=O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid?
The InChIKey is LTPXHAHFZLBTQS-WXMYWZDGSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-8(19(5)18)6-7-13-11(17)14-9(10(15)16)12(2,3)4/h8-9H,6-7H2,1-5H3,(H,15,16)(H2,13,14,17)/t8?,9-,19?/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 113490718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).