methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate

C14H20N2O3S — CID 140999668

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)12(10-6-4-3-5-7-10)16-13(17)11(15)8-9-20-2/h3-7,11-12H,8-9,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyJJJSOFLCQQVQSQ-RYUDHWBXSA-N
MW296.39 g/mol
LogP1.10
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate

methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate (PubChem CID 140999668) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
PubChem CID140999668
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)12(10-6-4-3-5-7-10)16-13(17)11(15)8-9-20-2/h3-7,11-12H,8-9,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyJJJSOFLCQQVQSQ-RYUDHWBXSA-N
XLogP1.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315305
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994195
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate (CID 140999668) is methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate?
The InChIKey is JJJSOFLCQQVQSQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-14(18)12(10-6-4-3-5-7-10)16-13(17)11(15)8-9-20-2/h3-7,11-12H,8-9,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate has a molecular weight of 296.39 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 140999668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).