(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid

C10H20N2O6S — CID 134964133

IUPAC(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)N[C@H](C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-5(2)7(9(13)14)11-19(17,18)12-8(6(3)4)10(15)16/h5-8,11-12H,1-4H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyHWTOOCKNOGKEPO-YUMQZZPRSA-N
MW296.35 g/mol
LogP-0.37
Rot. Bonds8

About (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid

(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid (PubChem CID 134964133) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid
PubChem CID134964133
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)N[C@H](C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-5(2)7(9(13)14)11-19(17,18)12-8(6(3)4)10(15)16/h5-8,11-12H,1-4H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyHWTOOCKNOGKEPO-YUMQZZPRSA-N
XLogP-0.37
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-methyl-2-(2-methylpropylsulfamoylamino)butanoate
CID 127037630
N,N'-Sulfonyl Bis-L-valine Dimethyl Ester
CID 12051191
Cobalt, bis(DL-valinato)-, trihydrate
CID 34090
(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
Sulphamoil Leucine
CID 28172760
(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207331
(2R)-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207329
L-Ala.L-Val
CID 18610663
L-Valine Glycine
CID 21969474
Mercapto-DL-valine
CID 22438406
Mercapto-d-valine
CID 23616076
Sulfonyl valine
CID 53677867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid (CID 134964133) is (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)N[C@H](C(=O)O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid?
The InChIKey is HWTOOCKNOGKEPO-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-5(2)7(9(13)14)11-19(17,18)12-8(6(3)4)10(15)16/h5-8,11-12H,1-4H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid has a molecular weight of 296.35 g/mol, XLogP of -0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 134964133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).