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

C11H16N4O4 — CID 10221026

IUPAC(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyBKAYIFDRRZZKNF-SECBINFHSA-N
MW268.27 g/mol
LogP-0.95
Rot. Bonds7

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

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 10221026) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID10221026
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyBKAYIFDRRZZKNF-SECBINFHSA-N
XLogP-0.95
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838
(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
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)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
(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)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
CID 102363674

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 10221026) is (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BKAYIFDRRZZKNF-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 10221026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).