methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

C22H29N3O3S2 — CID 85067590

IUPACmethyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(NCC(N)CS)ccc1-c1ccccc1
InChIInChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)19-12-17(24-13-16(23)14-29)8-9-18(19)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)
InChIKeyMYKGUGLAWMOKOT-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.05
Rot. Bonds11

About methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 85067590) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID85067590
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Namemethyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(NCC(N)CS)ccc1-c1ccccc1
InChIInChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)19-12-17(24-13-16(23)14-29)8-9-18(19)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)
InChIKeyMYKGUGLAWMOKOT-UHFFFAOYSA-N
XLogP3.05
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 87776672
2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
CID 87356089
[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
CID 3012116
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
tert-butyl (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
CID 54554572
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 54051314
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
CID 20622855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (CID 85067590) is methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1cc(NCC(N)CS)ccc1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MYKGUGLAWMOKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)19-12-17(24-13-16(23)14-29)8-9-18(19)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 447.63 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 85067590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).