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

C14H18ClNO3S — CID 60829065

IUPAC2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-3-10(2)16(8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyKNSWJLJMVLOMOF-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.14
Rot. Bonds7

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

2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid (PubChem CID 60829065) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
PubChem CID60829065
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-3-10(2)16(8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyKNSWJLJMVLOMOF-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid (CID 60829065) is 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CSc1ccccc1Cl.
What is the InChIKey of 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The InChIKey is KNSWJLJMVLOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-3-10(2)16(8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid?
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid has a molecular weight of 315.82 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 60829065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).