benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate

C13H18N2O5S — CID 54570824

IUPACbenzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
SMILESCS(=O)(=O)NC(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)15-12(16)8-7-11(14)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZXDBLARIGWIRTL-NSHDSACASA-N
MW314.36 g/mol
LogP-0.09
Rot. Bonds7

About benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate

benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate (PubChem CID 54570824) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
PubChem CID54570824
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namebenzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
SMILESCS(=O)(=O)NC(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)15-12(16)8-7-11(14)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZXDBLARIGWIRTL-NSHDSACASA-N
XLogP-0.09
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl (2S)-2-amino-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoate
CID 11975613
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 2-amino-4-iodobutanoate
CID 141050594

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate (CID 54570824) is benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate is CS(=O)(=O)NC(=O)CC[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate?
The InChIKey is ZXDBLARIGWIRTL-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)15-12(16)8-7-11(14)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate?
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate has a molecular weight of 314.36 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate is sourced from PubChem (CID 54570824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).