(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid

C8H16N2O5S — CID 54206253

IUPAC(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-5(2)7(8(12)13)10-6(11)4-9-16(3,14)15/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPSRLUAKAETUNTG-ZETCQYMHSA-N
MW252.29 g/mol
LogP-1.24
Rot. Bonds6

About (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid (PubChem CID 54206253) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid
PubChem CID54206253
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-5(2)7(8(12)13)10-6(11)4-9-16(3,14)15/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPSRLUAKAETUNTG-ZETCQYMHSA-N
XLogP-1.24
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid (CID 54206253) is (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PSRLUAKAETUNTG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-5(2)7(8(12)13)10-6(11)4-9-16(3,14)15/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(methanesulfonamido)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54206253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).