tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid

C22H27N5O3S — CID 67066181

IUPACtert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
SMILESCn1nncc1-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)27(21(29)30)14-16(12-15-8-6-5-7-9-15)24-20(28)19-11-10-18(31-19)17-13-23-25-26(17)4/h5-11,13,16H,12,14H2,1-4H3,(H,24,28)(H,29,30)/t16-/m0/s1
InChIKeyPBHDGCDJLXSARR-INIZCTEOSA-N
MW441.56 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid

tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid (PubChem CID 67066181) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
PubChem CID67066181
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Nametert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
SMILESCn1nncc1-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)27(21(29)30)14-16(12-15-8-6-5-7-9-15)24-20(28)19-11-10-18(31-19)17-13-23-25-26(17)4/h5-11,13,16H,12,14H2,1-4H3,(H,24,28)(H,29,30)/t16-/m0/s1
InChIKeyPBHDGCDJLXSARR-INIZCTEOSA-N
XLogP3.66
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(aminomethyl)-3-phenylpropyl]-5-(3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 163536248
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
tert-butyl-[(2R)-3-(3,4-difluorophenyl)-2-[[4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066152
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
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 67066250
tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 90974513
N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
CID 86642132
[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 68600908
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
N-(1-chloro-3-phenylpropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 114300346
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 58784591

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid (CID 67066181) is tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid is Cn1nncc1-c1ccc(C(=O)N[C@@H](Cc2ccccc2)CN(C(=O)O)C(C)(C)C)s1.
What is the InChIKey of tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
The InChIKey is PBHDGCDJLXSARR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,3)27(21(29)30)14-16(12-15-8-6-5-7-9-15)24-20(28)19-11-10-18(31-19)17-13-23-25-26(17)4/h5-11,13,16H,12,14H2,1-4H3,(H,24,28)(H,29,30)/t16-/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid?
tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid has a molecular weight of 441.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[[5-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 67066181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).