methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate

C20H30N2O3S2 — CID 59921289

IUPACmethyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCc1ccc(C/C=C/C(N)CS)cc1C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C20H30N2O3S2/c1-4-15-9-8-14(6-5-7-16(21)13-26)12-17(15)19(23)22-18(10-11-27-3)20(24)25-2/h5,7-9,12,16,18,26H,4,6,10-11,13,21H2,1-3H3,(H,22,23)/b7-5+/t16?,18-/m0/s1
InChIKeyZOEIBTLLWNXLNX-OLTSGPDHSA-N
MW410.61 g/mol
LogP2.63
Rot. Bonds11

About methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59921289) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59921289
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC Namemethyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCCc1ccc(C/C=C/C(N)CS)cc1C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C20H30N2O3S2/c1-4-15-9-8-14(6-5-7-16(21)13-26)12-17(15)19(23)22-18(10-11-27-3)20(24)25-2/h5,7-9,12,16,18,26H,4,6,10-11,13,21H2,1-3H3,(H,22,23)/b7-5+/t16?,18-/m0/s1
InChIKeyZOEIBTLLWNXLNX-OLTSGPDHSA-N
XLogP2.63
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
2-[[3-[(E)-5-amino-2-propan-2-yl-6-sulfanylhex-3-enoxy]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 20673552
methyl (2S)-2-[[(2S,4R)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 10050898
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
methyl (2R)-2-[[(2R,4S)-1-[(E,4R)-4-amino-5-sulfanylpent-2-enyl]-4-(2-propylphenoxy)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 56678469
methyl (2S)-2-[[(2S,4R)-1-[(4R)-4-amino-5-sulfanylpent-2-enyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 176732094

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate (CID 59921289) is methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate is CCc1ccc(C/C=C/C(N)CS)cc1C(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZOEIBTLLWNXLNX-OLTSGPDHSA-N. The full InChI is InChI=1S/C20H30N2O3S2/c1-4-15-9-8-14(6-5-7-16(21)13-26)12-17(15)19(23)22-18(10-11-27-3)20(24)25-2/h5,7-9,12,16,18,26H,4,6,10-11,13,21H2,1-3H3,(H,22,23)/b7-5+/t16?,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 410.61 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[(E)-4-amino-5-sulfanylpent-2-enyl]-2-ethylbenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59921289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).