(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C17H21N3O3S — CID 139669791

IUPAC(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(SCc1ncc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-17(2,24-11-14-18-8-9-19-14)16(23)20-13(15(21)22)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyCFXHHUCTNJZHAI-ZDUSSCGKSA-N
MW347.44 g/mol
LogP2.23
Rot. Bonds8

About (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 139669791) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID139669791
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(SCc1ncc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-17(2,24-11-14-18-8-9-19-14)16(23)20-13(15(21)22)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyCFXHHUCTNJZHAI-ZDUSSCGKSA-N
XLogP2.23
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
CID 139669851
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride
CID 139669850
2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64523153
(2S)-2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64525321
(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 139669801
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22857905
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-[[2-methyl-2-(2-methyl-6-oxo-1-pyridinyl)propanoyl]amino]-3-phenylpropanoic acid
CID 82031626
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 139669791) is (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)(SCc1ncc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CFXHHUCTNJZHAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,24-11-14-18-8-9-19-14)16(23)20-13(15(21)22)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139669791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).