[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium

C18H25N2O6S+ — CID 44590163

IUPAC[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O6S/c1-27(2)12-14(21)8-9-15(17(23)24)20-16(22)10-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H2-,19,20,22,23,24,25)/p+1/t15-/m0/s1
InChIKeyZREUNCMKLVTPBD-HNNXBMFYSA-O
MW397.47 g/mol
LogP0.71
Rot. Bonds11

About [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium

[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium (PubChem CID 44590163) has the molecular formula C18H25N2O6S+ and a molecular weight of 397.47 g/mol. Its IUPAC name is [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium.

Molecular Properties

Compound Name[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
PubChem CID44590163
Molecular FormulaC18H25N2O6S+
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
SMILESC[S+](C)CC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H24N2O6S/c1-27(2)12-14(21)8-9-15(17(23)24)20-16(22)10-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H2-,19,20,22,23,24,25)/p+1/t15-/m0/s1
InChIKeyZREUNCMKLVTPBD-HNNXBMFYSA-O
XLogP0.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid
CID 59304123
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
(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
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
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)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid
CID 138462214
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium?
The IUPAC name of [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium (CID 44590163) is [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium.
What is the SMILES notation for [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium?
The canonical SMILES for [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium is C[S+](C)CC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium?
The InChIKey is ZREUNCMKLVTPBD-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H24N2O6S/c1-27(2)12-14(21)8-9-15(17(23)24)20-16(22)10-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H2-,19,20,22,23,24,25)/p+1/t15-/m0/s1.
What are the key properties of [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium?
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium has a molecular weight of 397.47 g/mol, XLogP of 0.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium is sourced from PubChem (CID 44590163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).