2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid

C15H20ClNO3S — CID 60828717

IUPAC2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-11(2)17(10-15(19)20)14(18)8-9-21-13-7-5-4-6-12(13)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyJQAWGHLDURYJHJ-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.53
Rot. Bonds8

About 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid

2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid (PubChem CID 60828717) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
PubChem CID60828717
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3S/c1-3-11(2)17(10-15(19)20)14(18)8-9-21-13-7-5-4-6-12(13)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyJQAWGHLDURYJHJ-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
CID 60832198
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-[3-(2-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63071063
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[butan-2-yl-[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 60829928
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120529846
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
3-(2-chlorophenyl)sulfanylpropanoate
CID 2380456
2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
CID 119954527
4-(2-chlorophenyl)sulfanylbutanoyl chloride
CID 82041889

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid (CID 60828717) is 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCSc1ccccc1Cl.
What is the InChIKey of 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid?
The InChIKey is JQAWGHLDURYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-3-11(2)17(10-15(19)20)14(18)8-9-21-13-7-5-4-6-12(13)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid?
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid has a molecular weight of 329.85 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 60828717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).