4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate

C25H29N3O6S — CID 18646529

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate
SMILES[H]/N=C(\SC)c1ccc(C(=O)Nc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC)c2)cc1
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-20(29)14-19(24(32)33-4)28-23(31)17-7-6-8-18(13-17)27-22(30)16-11-9-15(10-12-16)21(26)35-5/h6-13,19,26H,14H2,1-5H3,(H,27,30)(H,28,31)/b26-21-/t19-/m0/s1
InChIKeyBHLXIYPONGFQEZ-KOAPHTDDSA-N
MW499.59 g/mol
LogP3.63
Rot. Bonds8

About 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate (PubChem CID 18646529) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate
PubChem CID18646529
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate
SMILES[H]/N=C(\SC)c1ccc(C(=O)Nc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC)c2)cc1
InChIInChI=1S/C25H29N3O6S/c1-25(2,3)34-20(29)14-19(24(32)33-4)28-23(31)17-7-6-8-18(13-17)27-22(30)16-11-9-15(10-12-16)21(26)35-5/h6-13,19,26H,14H2,1-5H3,(H,27,30)(H,28,31)/b26-21-/t19-/m0/s1
InChIKeyBHLXIYPONGFQEZ-KOAPHTDDSA-N
XLogP3.63
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide
CID 88527259
1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
CID 57088981
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
CID 67945815
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
CID 10765524
3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 10636518
3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197336
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate
CID 59895987
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate (CID 18646529) is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate is [H]/N=C(\SC)c1ccc(C(=O)Nc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC)c2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate?
The InChIKey is BHLXIYPONGFQEZ-KOAPHTDDSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-25(2,3)34-20(29)14-19(24(32)33-4)28-23(31)17-7-6-8-18(13-17)27-22(30)16-11-9-15(10-12-16)21(26)35-5/h6-13,19,26H,14H2,1-5H3,(H,27,30)(H,28,31)/b26-21-/t19-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate has a molecular weight of 499.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate is sourced from PubChem (CID 18646529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).