methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate

C14H20N2O3S — CID 119318306

IUPACmethyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](C)N)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-9(15)14(18)16-12(8-13(17)19-2)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8,15H2,1-3H3,(H,16,18)/t9-,12?/m1/s1
InChIKeyVBASZNXZCDKVOU-PKEIRNPWSA-N
MW296.39 g/mol
LogP1.48
Rot. Bonds6

About methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate

methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 119318306) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
PubChem CID119318306
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](C)N)c1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-9(15)14(18)16-12(8-13(17)19-2)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8,15H2,1-3H3,(H,16,18)/t9-,12?/m1/s1
InChIKeyVBASZNXZCDKVOU-PKEIRNPWSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
(2R)-2-amino-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 78971913
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
CID 95298795
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 95304839
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate (CID 119318306) is methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate is COC(=O)CC(NC(=O)[C@@H](C)N)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is VBASZNXZCDKVOU-PKEIRNPWSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(15)14(18)16-12(8-13(17)19-2)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8,15H2,1-3H3,(H,16,18)/t9-,12?/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate?
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 296.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 119318306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).