[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid

C19H21BrF2N2O3S — CID 67066141

IUPAC[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C19H21BrF2N2O3S/c1-19(2,3)24(18(26)27)9-13(6-11-4-5-14(21)15(22)7-11)23-17(25)16-8-12(20)10-28-16/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1
InChIKeyVCFXNSZLIOJRJT-ZDUSSCGKSA-N
MW475.36 g/mol
LogP4.91
Rot. Bonds6

About [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid

[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid (PubChem CID 67066141) has the molecular formula C19H21BrF2N2O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid
PubChem CID67066141
Molecular FormulaC19H21BrF2N2O3S
Molecular Weight475.36 g/mol
Exact Mass474.04
IUPAC Name[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C19H21BrF2N2O3S/c1-19(2,3)24(18(26)27)9-13(6-11-4-5-14(21)15(22)7-11)23-17(25)16-8-12(20)10-28-16/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1
InChIKeyVCFXNSZLIOJRJT-ZDUSSCGKSA-N
XLogP4.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid (CID 67066141) is [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(Br)cs1)C(=O)O.
What is the InChIKey of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid?
The InChIKey is VCFXNSZLIOJRJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrF2N2O3S/c1-19(2,3)24(18(26)27)9-13(6-11-4-5-14(21)15(22)7-11)23-17(25)16-8-12(20)10-28-16/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid?
[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid has a molecular weight of 475.36 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(3,4-difluorophenyl)propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67066141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).