(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid

C13H16N4O2 — CID 139821924

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid
SMILESCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)O)n1
InChIInChI=1S/C13H16N4O2/c1-9-3-2-4-10(17-9)7-15-12(13(18)19)5-11-6-14-8-16-11/h2-4,6,8,12,15H,5,7H2,1H3,(H,14,16)(H,18,19)/t12-/m0/s1
InChIKeyCAVNRFIAFDVDQZ-LBPRGKRZSA-N
MW260.30 g/mol
LogP0.90
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid (PubChem CID 139821924) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid
PubChem CID139821924
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid
SMILESCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)O)n1
InChIInChI=1S/C13H16N4O2/c1-9-3-2-4-10(17-9)7-15-12(13(18)19)5-11-6-14-8-16-11/h2-4,6,8,12,15H,5,7H2,1H3,(H,14,16)(H,18,19)/t12-/m0/s1
InChIKeyCAVNRFIAFDVDQZ-LBPRGKRZSA-N
XLogP0.90
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Phe-His
CID 9966159
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
3-(6-Amino-5-methyl-pyridin-3-yl)-2-(1H-imidazol-4-yl)-propionic acid
CID 9834739
3-(6-aminopyridin-3-yl)-2-(1H-imidazol-4-yl)propionic acid
CID 9837547
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}butanoic acid
CID 24776237
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776243
Ac-Lys-Arg-His-Arg-Nle-Val-DL-2Pal-Arg-OH
CID 134155765
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(1S)-1-(1H-imidazol-4-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]methyl]-2-pyridyl]methylamino]-3-(1H-imidazol-4-yl)propanoate
CID 455957
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1H-imidazol-5-yl)propanoate
CID 122185654
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate
CID 122185655

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid (CID 139821924) is (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid is Cc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)O)n1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid?
The InChIKey is CAVNRFIAFDVDQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-3-2-4-10(17-9)7-15-12(13(18)19)5-11-6-14-8-16-11/h2-4,6,8,12,15H,5,7H2,1H3,(H,14,16)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-pyridinyl)methylamino]propanoic acid is sourced from PubChem (CID 139821924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).