6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid

C18H25BrN2O6S — CID 59304123

IUPAC6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid
SMILESCS(C)(Br)CC(=O)CCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25BrN2O6S/c1-28(2,19)12-14(22)8-9-15(17(24)25)21-16(23)10-20-18(26)27-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)
InChIKeyUVLNETJIVFSOST-UHFFFAOYSA-N
MW477.38 g/mol
LogP2.21
Rot. Bonds11

About 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid

6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid (PubChem CID 59304123) has the molecular formula C18H25BrN2O6S and a molecular weight of 477.38 g/mol. Its IUPAC name is 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid
PubChem CID59304123
Molecular FormulaC18H25BrN2O6S
Molecular Weight477.38 g/mol
Exact Mass476.06
IUPAC Name6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid
SMILESCS(C)(Br)CC(=O)CCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H25BrN2O6S/c1-28(2,19)12-14(22)8-9-15(17(24)25)21-16(23)10-20-18(26)27-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)
InChIKeyUVLNETJIVFSOST-UHFFFAOYSA-N
XLogP2.21
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid with MolForge

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Related Compounds

[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid
CID 138462214
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid (CID 59304123) is 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid is CS(C)(Br)CC(=O)CCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid?
The InChIKey is UVLNETJIVFSOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O6S/c1-28(2,19)12-14(22)8-9-15(17(24)25)21-16(23)10-20-18(26)27-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H,20,26)(H,21,23)(H,24,25).
What are the key properties of 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid?
6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid has a molecular weight of 477.38 g/mol, XLogP of 2.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid is sourced from PubChem (CID 59304123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).