2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium

C18H26NO6S+ — CID 101336550

IUPAC2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium
SMILESC[S+](CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO6S/c1-18(2,3)25-15(20)12-14(16(21)22)19-17(23)24-10-11-26(4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H-,19,21,22,23)/p+1/t14-,26?/m0/s1
InChIKeyVILZNRWZHVAWAZ-BAHZEXJQSA-O
MW384.47 g/mol
LogP2.20
Rot. Bonds8

About 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium

2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium (PubChem CID 101336550) has the molecular formula C18H26NO6S+ and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium
PubChem CID101336550
Molecular FormulaC18H26NO6S+
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium
SMILESC[S+](CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO6S/c1-18(2,3)25-15(20)12-14(16(21)22)19-17(23)24-10-11-26(4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H-,19,21,22,23)/p+1/t14-,26?/m0/s1
InChIKeyVILZNRWZHVAWAZ-BAHZEXJQSA-O
XLogP2.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
2-acetyloxyethyl-methyl-phenylsulfanium
CID 58426242

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium?
The IUPAC name of 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium (CID 101336550) is 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium.
What is the SMILES notation for 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium?
The canonical SMILES for 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium is C[S+](CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium?
The InChIKey is VILZNRWZHVAWAZ-BAHZEXJQSA-O. The full InChI is InChI=1S/C18H25NO6S/c1-18(2,3)25-15(20)12-14(16(21)22)19-17(23)24-10-11-26(4)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H-,19,21,22,23)/p+1/t14-,26?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium?
2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium has a molecular weight of 384.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyloxy]ethyl-methyl-phenylsulfanium is sourced from PubChem (CID 101336550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).