[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate

C10H13N2O3S- — CID 174817114

IUPAC[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate
SMILESN[C@@H](Cc1ccccc1)C(=O)NCS(=O)[O-]
InChIInChI=1S/C10H14N2O3S/c11-9(10(13)12-7-16(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)(H,14,15)/p-1/t9-/m0/s1
InChIKeyFTZLUCFYZWCFIZ-VIFPVBQESA-M
MW241.29 g/mol
LogP-0.49
Rot. Bonds5

About [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate

[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate (PubChem CID 174817114) has the molecular formula C10H13N2O3S- and a molecular weight of 241.29 g/mol. Its IUPAC name is [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate.

Molecular Properties

Compound Name[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate
PubChem CID174817114
Molecular FormulaC10H13N2O3S-
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Name[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate
SMILESN[C@@H](Cc1ccccc1)C(=O)NCS(=O)[O-]
InChIInChI=1S/C10H14N2O3S/c11-9(10(13)12-7-16(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)(H,14,15)/p-1/t9-/m0/s1
InChIKeyFTZLUCFYZWCFIZ-VIFPVBQESA-M
XLogP-0.49
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate?
The IUPAC name of [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate (CID 174817114) is [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate.
What is the SMILES notation for [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate?
The canonical SMILES for [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate is N[C@@H](Cc1ccccc1)C(=O)NCS(=O)[O-].
What is the InChIKey of [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate?
The InChIKey is FTZLUCFYZWCFIZ-VIFPVBQESA-M. The full InChI is InChI=1S/C10H14N2O3S/c11-9(10(13)12-7-16(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)(H,14,15)/p-1/t9-/m0/s1.
What are the key properties of [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate?
[[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate has a molecular weight of 241.29 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-phenylpropanoyl]amino]methanesulfinate is sourced from PubChem (CID 174817114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).