[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid

C19H22BrClN2O3S — CID 67066250

IUPAC[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C19H22BrClN2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26)/t13-/m0/s1
InChIKeyXMERFSXZIKUDKP-ZDUSSCGKSA-N
MW473.82 g/mol
LogP5.28
Rot. Bonds6

About [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid

[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid (PubChem CID 67066250) has the molecular formula C19H22BrClN2O3S and a molecular weight of 473.82 g/mol. Its IUPAC name is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
PubChem CID67066250
Molecular FormulaC19H22BrClN2O3S
Molecular Weight473.82 g/mol
Exact Mass472.02
IUPAC Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C19H22BrClN2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26)/t13-/m0/s1
InChIKeyXMERFSXZIKUDKP-ZDUSSCGKSA-N
XLogP5.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
4-bromo-5-chloro-N-[(2R)-1-phenylpentan-2-yl]thiophene-2-carboxamide
CID 58201566
tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066191
tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 67066181
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 68600908
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 153236961
1,3-bis[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 124628917
1-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-3-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 124628915
4-bromo-5-(2-methylpyrazol-3-yl)-N-(1-phenylpentan-2-yl)thiophene-2-carboxamide
CID 58201475

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid (CID 67066250) is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(Cl)s1)C(=O)O.
What is the InChIKey of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid?
The InChIKey is XMERFSXZIKUDKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrClN2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26)/t13-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid?
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid has a molecular weight of 473.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67066250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).