[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide

C20H27BrN2O8S — CID 44589526

IUPAC[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C20H26N2O8S.BrH/c1-31(2)12-14(23)8-9-15(19(27)28)21-18(26)16(10-17(24)25)22-20(29)30-11-13-6-4-3-5-7-13;/h3-7,15-16H,8-12H2,1-2H3,(H3-,21,22,24,25,26,27,28,29);1H/t15-,16-;/m0./s1
InChIKeyVTJOBOQLXQPCMN-MOGJOVFKSA-N
MW535.41 g/mol
LogP-2.44
Rot. Bonds13

About [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide

[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide (PubChem CID 44589526) has the molecular formula C20H27BrN2O8S and a molecular weight of 535.41 g/mol. Its IUPAC name is [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
PubChem CID44589526
Molecular FormulaC20H27BrN2O8S
Molecular Weight535.41 g/mol
Exact Mass534.07
IUPAC Name[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIInChI=1S/C20H26N2O8S.BrH/c1-31(2)12-14(23)8-9-15(19(27)28)21-18(26)16(10-17(24)25)22-20(29)30-11-13-6-4-3-5-7-13;/h3-7,15-16H,8-12H2,1-2H3,(H3-,21,22,24,25,26,27,28,29);1H/t15-,16-;/m0./s1
InChIKeyVTJOBOQLXQPCMN-MOGJOVFKSA-N
XLogP-2.44
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate
CID 11363345
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide?
The IUPAC name of [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide (CID 44589526) is [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide.
What is the SMILES notation for [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide?
The canonical SMILES for [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide is C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O.[Br-].
What is the InChIKey of [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide?
The InChIKey is VTJOBOQLXQPCMN-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H26N2O8S.BrH/c1-31(2)12-14(23)8-9-15(19(27)28)21-18(26)16(10-17(24)25)22-20(29)30-11-13-6-4-3-5-7-13;/h3-7,15-16H,8-12H2,1-2H3,(H3-,21,22,24,25,26,27,28,29);1H/t15-,16-;/m0./s1.
What are the key properties of [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide?
[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide has a molecular weight of 535.41 g/mol, XLogP of -2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide is sourced from PubChem (CID 44589526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).