[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate

C24H28N2O3S2 — CID 90936040

IUPAC[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
SMILESCCC(=S)c1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc2ccc(C(=S)CC)cc2)cc1
InChIInChI=1S/C24H28N2O3S2/c1-3-21(30)17-9-5-15(6-10-17)13-19(25)23(27)29-24(28)20(26)14-16-7-11-18(12-8-16)22(31)4-2/h5-12,19-20H,3-4,13-14,25-26H2,1-2H3/t19-,20-/m0/s1
InChIKeyBVSNTTBZSMKYGI-PMACEKPBSA-N
MW456.63 g/mol
LogP3.45
Rot. Bonds10

About [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate

[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate (PubChem CID 90936040) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
PubChem CID90936040
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Name[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
SMILESCCC(=S)c1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc2ccc(C(=S)CC)cc2)cc1
InChIInChI=1S/C24H28N2O3S2/c1-3-21(30)17-9-5-15(6-10-17)13-19(25)23(27)29-24(28)20(26)14-16-7-11-18(12-8-16)22(31)4-2/h5-12,19-20H,3-4,13-14,25-26H2,1-2H3/t19-,20-/m0/s1
InChIKeyBVSNTTBZSMKYGI-PMACEKPBSA-N
XLogP3.45
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
CID 175525029
CID 175525029
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
[amino-[4-[(2R)-2,3-diamino-3-oxopropyl]phenyl]methylidene]azanium
CID 16740996
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
CID 145131332
[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate
CID 90750282

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate?
The IUPAC name of [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate (CID 90936040) is [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate.
What is the SMILES notation for [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate?
The canonical SMILES for [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate is CCC(=S)c1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)Cc2ccc(C(=S)CC)cc2)cc1.
What is the InChIKey of [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate?
The InChIKey is BVSNTTBZSMKYGI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-3-21(30)17-9-5-15(6-10-17)13-19(25)23(27)29-24(28)20(26)14-16-7-11-18(12-8-16)22(31)4-2/h5-12,19-20H,3-4,13-14,25-26H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate?
[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate has a molecular weight of 456.63 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate is sourced from PubChem (CID 90936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).