(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid

C16H25F3N4O3S — CID 169428282

IUPAC(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC[C@@H](N)Cc1cscn1)C(=O)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.C2HF3O2/c1-2-13(14(19)17-6-10-3-4-10)16-7-11(15)5-12-8-20-9-18-12;3-2(4,5)1(6)7/h8-11,13,16H,2-7,15H2,1H3,(H,17,19);(H,6,7)/t11-,13-;/m0./s1
InChIKeyKNQHGDVNAAUGBY-JZKFLRDJSA-N
MW410.46 g/mol
LogP1.54
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 169428282) has the molecular formula C16H25F3N4O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID169428282
Molecular FormulaC16H25F3N4O3S
Molecular Weight410.46 g/mol
Exact Mass410.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](NC[C@@H](N)Cc1cscn1)C(=O)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.C2HF3O2/c1-2-13(14(19)17-6-10-3-4-10)16-7-11(15)5-12-8-20-9-18-12;3-2(4,5)1(6)7/h8-11,13,16H,2-7,15H2,1H3,(H,17,19);(H,6,7)/t11-,13-;/m0./s1
InChIKeyKNQHGDVNAAUGBY-JZKFLRDJSA-N
XLogP1.54
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(cyclopropylmethyl)-2-[[(2S)-2-formamido-3-(1,3-thiazol-4-yl)propyl]amino]propanamide
CID 143406193
(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
CID 143299792
methyl (2R)-2-[2-(1,3-thiazol-4-yl)ethylamino]butanoate
CID 124604358
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
2-amino-3-hydroxypropanoic acid;2-amino-3-(1,3-thiazol-4-yl)propanoic acid
CID 68809495
1-(cyclobutylmethyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 49481828
3-(1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 71983921
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 169427359
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
CID 143406082
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid (CID 169428282) is (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid is CC[C@H](NC[C@@H](N)Cc1cscn1)C(=O)NCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KNQHGDVNAAUGBY-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H24N4OS.C2HF3O2/c1-2-13(14(19)17-6-10-3-4-10)16-7-11(15)5-12-8-20-9-18-12;3-2(4,5)1(6)7/h8-11,13,16H,2-7,15H2,1H3,(H,17,19);(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169428282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).