3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid

C24H28N2O6S — CID 15670286

IUPAC3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,3)32-23(31)25-14-20(27)33-15-18(12-16-8-5-4-6-9-16)21(28)26-19-11-7-10-17(13-19)22(29)30/h4-11,13,18H,12,14-15H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)
InChIKeyHKLYTDZJOHOLNT-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.97
Rot. Bonds9

About 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid

3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid (PubChem CID 15670286) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
PubChem CID15670286
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H28N2O6S/c1-24(2,3)32-23(31)25-14-20(27)33-15-18(12-16-8-5-4-6-9-16)21(28)26-19-11-7-10-17(13-19)22(29)30/h4-11,13,18H,12,14-15H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)
InChIKeyHKLYTDZJOHOLNT-UHFFFAOYSA-N
XLogP3.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid with MolForge

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Related Compounds

S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 57174560
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573

Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid (CID 15670286) is 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid is CC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid?
The InChIKey is HKLYTDZJOHOLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-24(2,3)32-23(31)25-14-20(27)33-15-18(12-16-8-5-4-6-9-16)21(28)26-19-11-7-10-17(13-19)22(29)30/h4-11,13,18H,12,14-15H2,1-3H3,(H,25,31)(H,26,28)(H,29,30).
What are the key properties of 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid?
3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid has a molecular weight of 472.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 15670286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).