(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C17H19F3N4O6 — CID 102199985

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1cc(C2(C(F)(F)F)N=N2)ccc1OC)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C17H19F3N4O6/c1-29-12-4-3-9(16(23-24-16)17(18,19)20)5-8(12)6-11(15(28)30-2)22-14(27)10(21)7-13(25)26/h3-5,10-11H,6-7,21H2,1-2H3,(H,22,27)(H,25,26)/t10-,11-/m0/s1
InChIKeyRBPYDOZYYXJQGL-QWRGUYRKSA-N
MW432.36 g/mol
LogP0.88
Rot. Bonds9

About (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 102199985) has the molecular formula C17H19F3N4O6 and a molecular weight of 432.36 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID102199985
Molecular FormulaC17H19F3N4O6
Molecular Weight432.36 g/mol
Exact Mass432.13
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1cc(C2(C(F)(F)F)N=N2)ccc1OC)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C17H19F3N4O6/c1-29-12-4-3-9(16(23-24-16)17(18,19)20)5-8(12)6-11(15(28)30-2)22-14(27)10(21)7-13(25)26/h3-5,10-11H,6-7,21H2,1-2H3,(H,22,27)(H,25,26)/t10-,11-/m0/s1
InChIKeyRBPYDOZYYXJQGL-QWRGUYRKSA-N
XLogP0.88
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
CID 102197398
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 167845669
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
3-amino-4-[1-(2-methoxyphenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896685
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
CID 71504884
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 102199985) is (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1cc(C2(C(F)(F)F)N=N2)ccc1OC)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RBPYDOZYYXJQGL-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H19F3N4O6/c1-29-12-4-3-9(16(23-24-16)17(18,19)20)5-8(12)6-11(15(28)30-2)22-14(27)10(21)7-13(25)26/h3-5,10-11H,6-7,21H2,1-2H3,(H,22,27)(H,25,26)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 432.36 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102199985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).