diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate

C19H29N3O5S — CID 10070216

IUPACdiethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCC(S)CN)cc1)C(=O)OCC
InChIInChI=1S/C19H29N3O5S/c1-3-26-17(23)10-9-16(19(25)27-4-2)22-18(24)13-5-7-14(8-6-13)21-12-15(28)11-20/h5-8,15-16,21,28H,3-4,9-12,20H2,1-2H3,(H,22,24)/t15?,16-/m0/s1
InChIKeyYVNKEJJQHHOMMV-LYKKTTPLSA-N
MW411.52 g/mol
LogP1.36
Rot. Bonds12

About diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate (PubChem CID 10070216) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
PubChem CID10070216
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namediethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCC(S)CN)cc1)C(=O)OCC
InChIInChI=1S/C19H29N3O5S/c1-3-26-17(23)10-9-16(19(25)27-4-2)22-18(24)13-5-7-14(8-6-13)21-12-15(28)11-20/h5-8,15-16,21,28H,3-4,9-12,20H2,1-2H3,(H,22,24)/t15?,16-/m0/s1
InChIKeyYVNKEJJQHHOMMV-LYKKTTPLSA-N
XLogP1.36
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate (CID 10070216) is diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NCC(S)CN)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is YVNKEJJQHHOMMV-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-3-26-17(23)10-9-16(19(25)27-4-2)22-18(24)13-5-7-14(8-6-13)21-12-15(28)11-20/h5-8,15-16,21,28H,3-4,9-12,20H2,1-2H3,(H,22,24)/t15?,16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 411.52 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10070216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).