(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid

C12H20N4O5S — CID 119359838

IUPAC(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid
SMILESCC(NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O5S/c1-7(2)10(12(18)19)14-11(17)8(3)15-22(20,21)9-5-13-16(4)6-9/h5-8,10,15H,1-4H3,(H,14,17)(H,18,19)/t8?,10-/m0/s1
InChIKeyQYRJNOGIPDNOHM-HTLJXXAVSA-N
MW332.38 g/mol
LogP-0.69
Rot. Bonds7

About (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid

(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid (PubChem CID 119359838) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid
PubChem CID119359838
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid
SMILESCC(NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O5S/c1-7(2)10(12(18)19)14-11(17)8(3)15-22(20,21)9-5-13-16(4)6-9/h5-8,10,15H,1-4H3,(H,14,17)(H,18,19)/t8?,10-/m0/s1
InChIKeyQYRJNOGIPDNOHM-HTLJXXAVSA-N
XLogP-0.69
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide
CID 47034944
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
CID 113226185
4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 43172812
(2S)-4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 61154150
2-[methyl-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoyl]amino]acetic acid
CID 119346265
2-[cyclopropyl-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoyl]amino]propanoic acid
CID 122067240
2-[[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]amino]propanoic acid
CID 119348503
N-(2-amino-2-ethylbutyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119643452
(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 104935052
(2S)-3-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 28742450
N-[1-(aminomethyl)cyclopentyl]-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119568070
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]propanamide
CID 119575571

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid (CID 119359838) is (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid is CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid?
The InChIKey is QYRJNOGIPDNOHM-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-7(2)10(12(18)19)14-11(17)8(3)15-22(20,21)9-5-13-16(4)6-9/h5-8,10,15H,1-4H3,(H,14,17)(H,18,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid?
(2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid has a molecular weight of 332.38 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]propanoylamino]butanoic acid is sourced from PubChem (CID 119359838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).