3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid

C17H21N5O3 — CID 11439318

IUPAC3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)N[C@@H](Cc2cnc[nH]2)C(=O)N1Nc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-17(8-7-15(23)24)20-14(9-13-10-18-11-19-13)16(25)22(17)21-12-5-3-2-4-6-12/h2-6,10-11,14,20-21H,7-9H2,1H3,(H,18,19)(H,23,24)/t14-,17?/m0/s1
InChIKeyABOYISGVIYQESD-MBIQTGHCSA-N
MW343.39 g/mol
LogP1.36
Rot. Bonds7

About 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid

3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid (PubChem CID 11439318) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid
PubChem CID11439318
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)N[C@@H](Cc2cnc[nH]2)C(=O)N1Nc1ccccc1
InChIInChI=1S/C17H21N5O3/c1-17(8-7-15(23)24)20-14(9-13-10-18-11-19-13)16(25)22(17)21-12-5-3-2-4-6-12/h2-6,10-11,14,20-21H,7-9H2,1H3,(H,18,19)(H,23,24)/t14-,17?/m0/s1
InChIKeyABOYISGVIYQESD-MBIQTGHCSA-N
XLogP1.36
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
CID 5323610
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CID 11087822
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
(5R)-3-[(1S)-1,2-diphenylethyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120618
3-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 124861449
8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 58245479
N-[(1R,2R)-2-benzylcyclopentyl]-3-(1H-imidazol-5-yl)-N-methylpropanamide
CID 124732707
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
CID 102308600
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
(5R)-3-(4-chlorophenyl)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120611
(2S)-N-[3-(butanoylamino)phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxopiperazine-1-carboxamide
CID 97269808
(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 101044750

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid (CID 11439318) is 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid is CC1(CCC(=O)O)N[C@@H](Cc2cnc[nH]2)C(=O)N1Nc1ccccc1.
What is the InChIKey of 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid?
The InChIKey is ABOYISGVIYQESD-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(8-7-15(23)24)20-14(9-13-10-18-11-19-13)16(25)22(17)21-12-5-3-2-4-6-12/h2-6,10-11,14,20-21H,7-9H2,1H3,(H,18,19)(H,23,24)/t14-,17?/m0/s1.
What are the key properties of 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid?
3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid has a molecular weight of 343.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid is sourced from PubChem (CID 11439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).