(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid

C16H20N4O4 — CID 68941113

IUPAC(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](C(=O)O)[C@H](N)c2cnc[nH]2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-11-5-2-10(3-6-11)4-7-13(21)20-15(16(22)23)14(17)12-8-18-9-19-12/h2-3,5-6,8-9,14-15H,4,7,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyDPEDRLPBPYIVJZ-HUUCEWRRSA-N
MW332.36 g/mol
LogP0.62
Rot. Bonds8

About (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid

(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid (PubChem CID 68941113) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid
PubChem CID68941113
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](C(=O)O)[C@H](N)c2cnc[nH]2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-11-5-2-10(3-6-11)4-7-13(21)20-15(16(22)23)14(17)12-8-18-9-19-12/h2-3,5-6,8-9,14-15H,4,7,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-,15-/m1/s1
InChIKeyDPEDRLPBPYIVJZ-HUUCEWRRSA-N
XLogP0.62
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
3-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 133220674
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716323
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid (CID 68941113) is (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid is COc1ccc(CCC(=O)N[C@@H](C(=O)O)[C@H](N)c2cnc[nH]2)cc1.
What is the InChIKey of (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid?
The InChIKey is DPEDRLPBPYIVJZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-24-11-5-2-10(3-6-11)4-7-13(21)20-15(16(22)23)14(17)12-8-18-9-19-12/h2-3,5-6,8-9,14-15H,4,7,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid?
(2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-3-(1H-imidazol-5-yl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 68941113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).