(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane

C18H23N3O3 — CID 90969843

IUPAC(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
SMILESC=CC(=O)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O.CC
InChIInChI=1S/C16H17N3O3.C2H6/c1-2-15(20)18-14(16(21)22)8-13-9-17-11-19(13)10-12-6-4-3-5-7-12;1-2/h2-7,9,11,14H,1,8,10H2,(H,18,20)(H,21,22);1-2H3/t14-;/m0./s1
InChIKeySEGOYUTZWIIJGV-UQKRIMTDSA-N
MW329.40 g/mol
LogP2.26
Rot. Bonds7

About (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane

(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane (PubChem CID 90969843) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane.

Molecular Properties

Compound Name(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
PubChem CID90969843
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
SMILESC=CC(=O)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O.CC
InChIInChI=1S/C16H17N3O3.C2H6/c1-2-15(20)18-14(16(21)22)8-13-9-17-11-19(13)10-12-6-4-3-5-7-12;1-2/h2-7,9,11,14H,1,8,10H2,(H,18,20)(H,21,22);1-2H3/t14-;/m0./s1
InChIKeySEGOYUTZWIIJGV-UQKRIMTDSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.26
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

2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421762
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
CID 20596037
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338525
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 67680227
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 90732210
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane?
The IUPAC name of (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane (CID 90969843) is (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane.
What is the SMILES notation for (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane?
The canonical SMILES for (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane is C=CC(=O)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O.CC.
What is the InChIKey of (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane?
The InChIKey is SEGOYUTZWIIJGV-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H17N3O3.C2H6/c1-2-15(20)18-14(16(21)22)8-13-9-17-11-19(13)10-12-6-4-3-5-7-12;1-2/h2-7,9,11,14H,1,8,10H2,(H,18,20)(H,21,22);1-2H3/t14-;/m0./s1.
What are the key properties of (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane?
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane has a molecular weight of 329.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane is sourced from PubChem (CID 90969843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).