methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate

C17H22N4O3S — CID 22862368

IUPACmethyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C17H22N4O3S/c1-24-17(23)15(7-8-25-2)21-16(22)12-3-5-13(6-4-12)19-10-14-9-18-11-20-14/h3-6,9,11,15,19H,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyQHWWNHNSKBZIHU-HNNXBMFYSA-N
MW362.46 g/mol
LogP2.05
Rot. Bonds9

About methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22862368) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22862368
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Namemethyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C17H22N4O3S/c1-24-17(23)15(7-8-25-2)21-16(22)12-3-5-13(6-4-12)19-10-14-9-18-11-20-14/h3-6,9,11,15,19H,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyQHWWNHNSKBZIHU-HNNXBMFYSA-N
XLogP2.05
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 70037912
(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 142832385
methyl (2S)-2-[[3-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 22862375
methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18670879
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate (CID 22862368) is methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is QHWWNHNSKBZIHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-24-17(23)15(7-8-25-2)21-16(22)12-3-5-13(6-4-12)19-10-14-9-18-11-20-14/h3-6,9,11,15,19H,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 362.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22862368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).