(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid

C18H18BrNO4S2 — CID 88787239

IUPAC(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid
SMILESCc1ccc(Br)c(C)c1N(C(=O)CSC(=O)c1cccs1)[C@@H](C)C(=O)O
InChIInChI=1S/C18H18BrNO4S2/c1-10-6-7-13(19)11(2)16(10)20(12(3)17(22)23)15(21)9-26-18(24)14-5-4-8-25-14/h4-8,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyNVDCRPTWGNFOCC-LBPRGKRZSA-N
MW456.38 g/mol
LogP4.51
Rot. Bonds6

About (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid

(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid (PubChem CID 88787239) has the molecular formula C18H18BrNO4S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid
PubChem CID88787239
Molecular FormulaC18H18BrNO4S2
Molecular Weight456.38 g/mol
Exact Mass454.99
IUPAC Name(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid
SMILESCc1ccc(Br)c(C)c1N(C(=O)CSC(=O)c1cccs1)[C@@H](C)C(=O)O
InChIInChI=1S/C18H18BrNO4S2/c1-10-6-7-13(19)11(2)16(10)20(12(3)17(22)23)15(21)9-26-18(24)14-5-4-8-25-14/h4-8,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyNVDCRPTWGNFOCC-LBPRGKRZSA-N
XLogP4.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid?
The IUPAC name of (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid (CID 88787239) is (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid?
The canonical SMILES for (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid is Cc1ccc(Br)c(C)c1N(C(=O)CSC(=O)c1cccs1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid?
The InChIKey is NVDCRPTWGNFOCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrNO4S2/c1-10-6-7-13(19)11(2)16(10)20(12(3)17(22)23)15(21)9-26-18(24)14-5-4-8-25-14/h4-8,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid?
(2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid has a molecular weight of 456.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-2,6-dimethyl-N-[2-(thiophene-2-carbonylsulfanyl)acetyl]anilino)propanoic acid is sourced from PubChem (CID 88787239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).