(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C26H25ClN2O3S — CID 22806791

IUPAC(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN2O3S/c27-21-13-11-20(12-14-21)17-24(33)28-22(15-18-7-3-1-4-8-18)25(30)29-23(26(31)32)16-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyLCFFWGCZUQXZKS-GOTSBHOMSA-N
MW481.02 g/mol
LogP4.22
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22806791) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID22806791
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN2O3S/c27-21-13-11-20(12-14-21)17-24(33)28-22(15-18-7-3-1-4-8-18)25(30)29-23(26(31)32)16-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyLCFFWGCZUQXZKS-GOTSBHOMSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 175713901
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 22806791) is (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=S)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LCFFWGCZUQXZKS-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c27-21-13-11-20(12-14-21)17-24(33)28-22(15-18-7-3-1-4-8-18)25(30)29-23(26(31)32)16-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 481.02 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)ethanethioyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22806791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).