(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid

C12H17N3O3 — CID 25206684

IUPAC(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILESC/C=C(\C)C(=O)N[C@@H](Cc1cncn1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-8(2)11(16)14-10(12(17)18)5-9-6-13-7-15(9)3/h4,6-7,10H,5H2,1-3H3,(H,14,16)(H,17,18)/b8-4+/t10-/m0/s1
InChIKeyJKAVPWWRIHMGRI-GOJXHPMJSA-N
MW251.29 g/mol
LogP0.50
Rot. Bonds5

About (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid

(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 25206684) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID25206684
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILESC/C=C(\C)C(=O)N[C@@H](Cc1cncn1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-8(2)11(16)14-10(12(17)18)5-9-6-13-7-15(9)3/h4,6-7,10H,5H2,1-3H3,(H,14,16)(H,17,18)/b8-4+/t10-/m0/s1
InChIKeyJKAVPWWRIHMGRI-GOJXHPMJSA-N
XLogP0.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
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-methylimidazol-4-yl)propanoic acid
CID 67703673
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
CID 53253986
(2S)-2-[3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propanoylamino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 53492412
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid (CID 25206684) is (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid is C/C=C(\C)C(=O)N[C@@H](Cc1cncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is JKAVPWWRIHMGRI-GOJXHPMJSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-8(2)11(16)14-10(12(17)18)5-9-6-13-7-15(9)3/h4,6-7,10H,5H2,1-3H3,(H,14,16)(H,17,18)/b8-4+/t10-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid?
(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 25206684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).