[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate

C14H19ClN2O4S — CID 90750282

IUPAC[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate
SMILESCS(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O4S/c1-22(20)7-6-11(16)13(18)21-14(19)12(17)8-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8,16-17H2,1H3/t11-,12-,22?/m0/s1
InChIKeyDPGFQBSVCFIVMT-OXWGMBQASA-N
MW346.84 g/mol
LogP0.38
Rot. Bonds7

About [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate

[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate (PubChem CID 90750282) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate
PubChem CID90750282
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate
SMILESCS(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O4S/c1-22(20)7-6-11(16)13(18)21-14(19)12(17)8-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8,16-17H2,1H3/t11-,12-,22?/m0/s1
InChIKeyDPGFQBSVCFIVMT-OXWGMBQASA-N
XLogP0.38
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
CID 57072331
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
CID 175525029
CID 175525029
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
CID 90936040
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate?
The IUPAC name of [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate (CID 90750282) is [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate.
What is the SMILES notation for [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate?
The canonical SMILES for [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate is CS(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate?
The InChIKey is DPGFQBSVCFIVMT-OXWGMBQASA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-22(20)7-6-11(16)13(18)21-14(19)12(17)8-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8,16-17H2,1H3/t11-,12-,22?/m0/s1.
What are the key properties of [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate?
[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate has a molecular weight of 346.84 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate is sourced from PubChem (CID 90750282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).