(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid

C7H12N4O2 — CID 90775486

IUPAC(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cn(N)cn1)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyORUSROOSJGVNJF-LURJTMIESA-N
MW184.20 g/mol
LogP-1.19
Rot. Bonds4

About (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid

(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid (PubChem CID 90775486) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
PubChem CID90775486
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cn(N)cn1)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyORUSROOSJGVNJF-LURJTMIESA-N
XLogP-1.19
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
CID 126739603
(2S)-3-[1-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]imidazol-4-yl]-2-(methylamino)propanoic acid
CID 118521128
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid
CID 129046965
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 154090472

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid (CID 90775486) is (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1cn(N)cn1)C(=O)O.
What is the InChIKey of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
The InChIKey is ORUSROOSJGVNJF-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N4O2/c1-9-6(7(12)13)2-5-3-11(8)4-10-5/h3-4,6,9H,2,8H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid?
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid has a molecular weight of 184.20 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 90775486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).