3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid

C15H22N2O6S — CID 59745169

IUPAC3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C15H22N2O6S/c16-13(15(19)17-9-4-10-24(20,21)22)7-8-14(18)23-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,16H2,(H,17,19)(H,20,21,22)/t13-/m0/s1
InChIKeyQMKCEGMBJFQPJN-ZDUSSCGKSA-N
MW358.42 g/mol
LogP0.23
Rot. Bonds10

About 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid

3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid (PubChem CID 59745169) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
PubChem CID59745169
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C15H22N2O6S/c16-13(15(19)17-9-4-10-24(20,21)22)7-8-14(18)23-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,16H2,(H,17,19)(H,20,21,22)/t13-/m0/s1
InChIKeyQMKCEGMBJFQPJN-ZDUSSCGKSA-N
XLogP0.23
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid
CID 166654501
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
CID 166550130
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate
CID 14128437
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid (CID 59745169) is 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid is N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid?
The InChIKey is QMKCEGMBJFQPJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O6S/c16-13(15(19)17-9-4-10-24(20,21)22)7-8-14(18)23-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,16H2,(H,17,19)(H,20,21,22)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid?
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid has a molecular weight of 358.42 g/mol, XLogP of 0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59745169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).