methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate

C18H24N6O6S — CID 59487589

IUPACmethyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)SC[C@H](NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C18H24N6O6S/c1-10(25)21-12(14(26)22-16(19)23-17(20)24(2)3)9-31-18(28)30-13-8-6-5-7-11(13)15(27)29-4/h5-8,12H,9H2,1-4H3,(H,21,25)(H4,19,20,22,23,26)/t12-/m0/s1
InChIKeyQAICEGWISRUIQS-LBPRGKRZSA-N
MW452.49 g/mol
LogP-0.07
Rot. Bonds6

About methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate

methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate (PubChem CID 59487589) has the molecular formula C18H24N6O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
PubChem CID59487589
Molecular FormulaC18H24N6O6S
Molecular Weight452.49 g/mol
Exact Mass452.15
IUPAC Namemethyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)SC[C@H](NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C18H24N6O6S/c1-10(25)21-12(14(26)22-16(19)23-17(20)24(2)3)9-31-18(28)30-13-8-6-5-7-11(13)15(27)29-4/h5-8,12H,9H2,1-4H3,(H,21,25)(H4,19,20,22,23,26)/t12-/m0/s1
InChIKeyQAICEGWISRUIQS-LBPRGKRZSA-N
XLogP-0.07
TPSA178.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 76698671
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
CID 142024449
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The IUPAC name of methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate (CID 59487589) is methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate.
What is the SMILES notation for methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The canonical SMILES for methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate is COC(=O)c1ccccc1OC(=O)SC[C@H](NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C.
What is the InChIKey of methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The InChIKey is QAICEGWISRUIQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O6S/c1-10(25)21-12(14(26)22-16(19)23-17(20)24(2)3)9-31-18(28)30-13-8-6-5-7-11(13)15(27)29-4/h5-8,12H,9H2,1-4H3,(H,21,25)(H4,19,20,22,23,26)/t12-/m0/s1.
What are the key properties of methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate?
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate has a molecular weight of 452.49 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate is sourced from PubChem (CID 59487589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).