benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate

C31H37N3O5S — CID 59168834

IUPACbenzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
SMILESCOC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)NCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C31H37N3O5S/c1-37-29(38-2)18-19-34(22-25-14-8-4-9-15-25)31(40)33-27(30(36)39-23-26-16-10-5-11-17-26)20-28(35)32-21-24-12-6-3-7-13-24/h3-17,27,29H,18-23H2,1-2H3,(H,32,35)(H,33,40)/t27-/m0/s1
InChIKeyGPULTJRTPHZALZ-MHZLTWQESA-N
MW563.72 g/mol
LogP4.19
Rot. Bonds15

About benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate

benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate (PubChem CID 59168834) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
PubChem CID59168834
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Namebenzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
SMILESCOC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)NCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C31H37N3O5S/c1-37-29(38-2)18-19-34(22-25-14-8-4-9-15-25)31(40)33-27(30(36)39-23-26-16-10-5-11-17-26)20-28(35)32-21-24-12-6-3-7-13-24/h3-17,27,29H,18-23H2,1-2H3,(H,32,35)(H,33,40)/t27-/m0/s1
InChIKeyGPULTJRTPHZALZ-MHZLTWQESA-N
XLogP4.19
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium
CID 59168824
benzyl(3,3-dimethoxypropyl)carbamic acid
CID 162786149
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 56983510
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
4-amino-3-methoxy-N-[(4-phenylmethoxyphenyl)methyl]butanamide
CID 120588235
4-amino-N-[2-(benzylamino)-2-oxoethyl]-3-methoxybutanamide
CID 103155317
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
N-benzyl-2-[2-[benzyl-[2-[benzyl-[2-[2-(benzylamino)-2-sulfanylideneethoxy]ethanethioyl]amino]ethyl]amino]-2-sulfanylideneethoxy]ethanethioamide
CID 100974944
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate (CID 59168834) is benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate is COC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)NCc1ccccc1)C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate?
The InChIKey is GPULTJRTPHZALZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-37-29(38-2)18-19-34(22-25-14-8-4-9-15-25)31(40)33-27(30(36)39-23-26-16-10-5-11-17-26)20-28(35)32-21-24-12-6-3-7-13-24/h3-17,27,29H,18-23H2,1-2H3,(H,32,35)(H,33,40)/t27-/m0/s1.
What are the key properties of benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate?
benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate has a molecular weight of 563.72 g/mol, XLogP of 4.19, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate is sourced from PubChem (CID 59168834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).