methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C25H33N3O3S — CID 5469459

IUPACmethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCN(C(=S)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)c1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-5-28(20-14-10-7-11-15-20)25(32)27-21(17-19-12-8-6-9-13-19)23(29)26-22(16-18(2)3)24(30)31-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,29)(H,27,32)/t21-,22-/m0/s1
InChIKeyLHMMGCIZYUBKOO-VXKWHMMOSA-N
MW455.62 g/mol
LogP3.70
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 5469459) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID5469459
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCN(C(=S)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)c1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-5-28(20-14-10-7-11-15-20)25(32)27-21(17-19-12-8-6-9-13-19)23(29)26-22(16-18(2)3)24(30)31-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,29)(H,27,32)/t21-,22-/m0/s1
InChIKeyLHMMGCIZYUBKOO-VXKWHMMOSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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L-796,778
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(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 2012635
methyl N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
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CID 16666777
Methyl {1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl}acetate
CID 2957697
(S)-4-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 7584220
(S)-2-{(S)-4-Methyl-2-[(S)-4-methylsulfanyl-2-(3-phenyl-ureido)-butyrylamino]-pentanoylamino}-3-phenyl-propionic acid
CID 10697484
(S)-2-{(S)-4-Methyl-2-[(S)-4-methylsulfanyl-2-(3-p-tolyl-ureido)-butyrylamino]-pentanoylamino}-3-phenyl-propionic acid
CID 10697767
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-(phenylcarbamothioyl)pyrrolidine-2-carboxamide
CID 10767720
(S)-2-{(S)-4-Methyl-2-[(S)-4-methylsulfanyl-2-(3-m-tolyl-ureido)-butyrylamino]-pentanoylamino}-3-phenyl-propionic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 5469459) is methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCN(C(=S)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is LHMMGCIZYUBKOO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-5-28(20-14-10-7-11-15-20)25(32)27-21(17-19-12-8-6-9-13-19)23(29)26-22(16-18(2)3)24(30)31-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,29)(H,27,32)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 455.62 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamothioyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 5469459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).