(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid

C9H14N4O3 — CID 69387154

IUPAC(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
SMILESC[C@H](N)C(=O)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)13-4-12-3-6(13)2-7(11)9(15)16/h3-5,7H,2,10-11H2,1H3,(H,15,16)/t5-,7-/m0/s1
InChIKeyCKFPFHVZNFYBHC-FSPLSTOPSA-N
MW226.24 g/mol
LogP-1.18
Rot. Bonds4

About (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid (PubChem CID 69387154) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
PubChem CID69387154
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
SMILESC[C@H](N)C(=O)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(10)8(14)13-4-12-3-6(13)2-7(11)9(15)16/h3-5,7H,2,10-11H2,1H3,(H,15,16)/t5-,7-/m0/s1
InChIKeyCKFPFHVZNFYBHC-FSPLSTOPSA-N
XLogP-1.18
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 96758713
(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 86289070
(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
CID 174438155
(2S)-2-amino-3-(3-thiophen-2-ylimidazol-4-yl)propanoic acid
CID 69076731
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid
CID 83900196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid (CID 69387154) is (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid is C[C@H](N)C(=O)n1cncc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid?
The InChIKey is CKFPFHVZNFYBHC-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(10)8(14)13-4-12-3-6(13)2-7(11)9(15)16/h3-5,7H,2,10-11H2,1H3,(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 69387154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).