dimethyl (2S)-2-(benzylamino)pentanedioate

C14H19NO4 — CID 11425577

IUPACdimethyl (2S)-2-(benzylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-18-13(16)9-8-12(14(17)19-2)15-10-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyPNGIIDSKKNKSQH-LBPRGKRZSA-N
MW265.31 g/mol
LogP1.27
Rot. Bonds7

About dimethyl (2S)-2-(benzylamino)pentanedioate

dimethyl (2S)-2-(benzylamino)pentanedioate (PubChem CID 11425577) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is dimethyl (2S)-2-(benzylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(benzylamino)pentanedioate
PubChem CID11425577
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namedimethyl (2S)-2-(benzylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-18-13(16)9-8-12(14(17)19-2)15-10-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyPNGIIDSKKNKSQH-LBPRGKRZSA-N
XLogP1.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(benzylamino)pentanedioate?
The IUPAC name of dimethyl (2S)-2-(benzylamino)pentanedioate (CID 11425577) is dimethyl (2S)-2-(benzylamino)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(benzylamino)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-(benzylamino)pentanedioate is COC(=O)CC[C@H](NCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(benzylamino)pentanedioate?
The InChIKey is PNGIIDSKKNKSQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-13(16)9-8-12(14(17)19-2)15-10-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-(benzylamino)pentanedioate?
dimethyl (2S)-2-(benzylamino)pentanedioate has a molecular weight of 265.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(benzylamino)pentanedioate is sourced from PubChem (CID 11425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).