(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

C13H17F3N4O6 — CID 163342512

IUPAC(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N4O4.C2HF3O2/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8;3-2(4,5)1(6)7/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19);(H,6,7)/t9-;/m1./s1
InChIKeyMJVSBPWHIRWMAB-SBSPUUFOSA-N
MW382.30 g/mol
LogP-0.32
Rot. Bonds7

About (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163342512) has the molecular formula C13H17F3N4O6 and a molecular weight of 382.30 g/mol. Its IUPAC name is (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID163342512
Molecular FormulaC13H17F3N4O6
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Name(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N4O4.C2HF3O2/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8;3-2(4,5)1(6)7/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19);(H,6,7)/t9-;/m1./s1
InChIKeyMJVSBPWHIRWMAB-SBSPUUFOSA-N
XLogP-0.32
TPSA161.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
CID 102363674
5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
CID 123583527
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 163342512) is (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is CC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MJVSBPWHIRWMAB-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H16N4O4.C2HF3O2/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8;3-2(4,5)1(6)7/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19);(H,6,7)/t9-;/m1./s1.
What are the key properties of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 382.30 g/mol, XLogP of -0.32, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163342512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).