(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide

C8H17N3O4S — CID 141051874

IUPAC(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)CN)S(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-5(2)7(8(10)13)11(6(12)4-9)16(3,14)15/h5,7H,4,9H2,1-3H3,(H2,10,13)/t7-/m0/s1
InChIKeyNFNQLHYAEQWFLV-ZETCQYMHSA-N
MW251.31 g/mol
LogP-1.76
Rot. Bonds5

About (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide

(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide (PubChem CID 141051874) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide
PubChem CID141051874
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C(=O)CN)S(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-5(2)7(8(10)13)11(6(12)4-9)16(3,14)15/h5,7H,4,9H2,1-3H3,(H2,10,13)/t7-/m0/s1
InChIKeyNFNQLHYAEQWFLV-ZETCQYMHSA-N
XLogP-1.76
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide (CID 141051874) is (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide is CC(C)[C@@H](C(N)=O)N(C(=O)CN)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide?
The InChIKey is NFNQLHYAEQWFLV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-5(2)7(8(10)13)11(6(12)4-9)16(3,14)15/h5,7H,4,9H2,1-3H3,(H2,10,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide?
(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide has a molecular weight of 251.31 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 141051874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).