(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium

C27H28N4O3Sn — CID 71665565

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium
SMILESC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C9H14N4O3.3C6H5.Sn/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6;3*1-2-4-6-5-3-1;/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16);3*1-5H;/q;;;;+1/p-1/t5-,7-;;;;/m0..../s1
InChIKeyXUHOEGKVFVEUMH-MDUMGREBSA-M
MW575.26 g/mol
LogP-0.26
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium (PubChem CID 71665565) has the molecular formula C27H28N4O3Sn and a molecular weight of 575.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium
PubChem CID71665565
Molecular FormulaC27H28N4O3Sn
Molecular Weight575.26 g/mol
Exact Mass576.12
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium
SMILESC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C9H14N4O3.3C6H5.Sn/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6;3*1-2-4-6-5-3-1;/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16);3*1-5H;/q;;;;+1/p-1/t5-,7-;;;;/m0..../s1
InChIKeyXUHOEGKVFVEUMH-MDUMGREBSA-M
XLogP-0.26
TPSA123.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18221411
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18498766
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493889
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 18496623
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18492693
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492838
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
CID 18495832
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18495828
(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 22842642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium (CID 71665565) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium is C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-].c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium?
The InChIKey is XUHOEGKVFVEUMH-MDUMGREBSA-M. The full InChI is InChI=1S/C9H14N4O3.3C6H5.Sn/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6;3*1-2-4-6-5-3-1;/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16);3*1-5H;/q;;;;+1/p-1/t5-,7-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium?
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium has a molecular weight of 575.26 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate;triphenylstannanylium is sourced from PubChem (CID 71665565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).