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

C16H20N4O4 — CID 140539812

IUPAC(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1ccc([C@@H](N)CC(=O)c2ncc(C[C@H](N)C(=O)O)[nH]2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-11-4-2-9(3-5-11)12(17)7-14(21)15-19-8-10(20-15)6-13(18)16(22)23/h2-5,8,12-13H,6-7,17-18H2,1H3,(H,19,20)(H,22,23)/t12-,13-/m0/s1
InChIKeyCQZBGNIOEYJTCM-STQMWFEESA-N
MW332.36 g/mol
LogP0.65
Rot. Bonds8

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

(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 140539812) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID140539812
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid
SMILESCOc1ccc([C@@H](N)CC(=O)c2ncc(C[C@H](N)C(=O)O)[nH]2)cc1
InChIInChI=1S/C16H20N4O4/c1-24-11-4-2-9(3-5-11)12(17)7-14(21)15-19-8-10(20-15)6-13(18)16(22)23/h2-5,8,12-13H,6-7,17-18H2,1H3,(H,19,20)(H,22,23)/t12-,13-/m0/s1
InChIKeyCQZBGNIOEYJTCM-STQMWFEESA-N
XLogP0.65
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
CID 143369029
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
CID 137098625
CID 137098625
2-amino-3-[2-(3-amino-2-hydroxy-4-phenylbutanoyl)-1H-imidazol-5-yl]propanoic acid
CID 140539810
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(3S)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581848
(3R)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid (CID 140539812) is (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid is COc1ccc([C@@H](N)CC(=O)c2ncc(C[C@H](N)C(=O)O)[nH]2)cc1.
What is the InChIKey of (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is CQZBGNIOEYJTCM-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N4O4/c1-24-11-4-2-9(3-5-11)12(17)7-14(21)15-19-8-10(20-15)6-13(18)16(22)23/h2-5,8,12-13H,6-7,17-18H2,1H3,(H,19,20)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid?
(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 140539812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).