(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

C12H17F3N4O5 — CID 162640588

IUPAC(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O3.C2HF3O2/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7;3-2(4,5)1(6)7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17);(H,6,7)/t8-;/m0./s1
InChIKeyUESNJLCFYZRAFK-QRPNPIFTSA-N
MW354.29 g/mol
LogP-0.11
Rot. Bonds7

About (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162640588) has the molecular formula C12H17F3N4O5 and a molecular weight of 354.29 g/mol. Its IUPAC name is (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162640588
Molecular FormulaC12H17F3N4O5
Molecular Weight354.29 g/mol
Exact Mass354.12
IUPAC Name(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O3.C2HF3O2/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7;3-2(4,5)1(6)7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17);(H,6,7)/t8-;/m0./s1
InChIKeyUESNJLCFYZRAFK-QRPNPIFTSA-N
XLogP-0.11
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 5-0.11
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;2,2,2-trifluoroacetic acid
CID 163342512
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71362423
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894486
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 162640588) is (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is NCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UESNJLCFYZRAFK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H16N4O3.C2HF3O2/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7;3-2(4,5)1(6)7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17);(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 354.29 g/mol, XLogP of -0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162640588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).