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

C14H18N2O4 — CID 14420417

IUPACbenzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16-12(7-8-13(15)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,18)(H,16,17)/t12-/m0/s1
InChIKeyLAIRNPJEIMZKIB-LBPRGKRZSA-N
MW278.31 g/mol
LogP0.50
Rot. Bonds7

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

benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate (PubChem CID 14420417) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
PubChem CID14420417
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namebenzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16-12(7-8-13(15)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,18)(H,16,17)/t12-/m0/s1
InChIKeyLAIRNPJEIMZKIB-LBPRGKRZSA-N
XLogP0.50
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 2-acetamidohexanedioate
CID 11811063
benzyl (2S)-5-amino-5-oxo-2-[(5-phenylfuran-2-carbonyl)amino]pentanoate
CID 69117368
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
CID 164977448
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate
CID 155929763
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate (CID 14420417) is benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate is CC(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The InChIKey is LAIRNPJEIMZKIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)16-12(7-8-13(15)18)14(19)20-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate?
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate has a molecular weight of 278.31 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate is sourced from PubChem (CID 14420417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).