butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate

C16H29N3O5 — CID 22216359

IUPACbutyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
InChIInChI=1S/C16H29N3O5/c1-4-5-10-24-15(22)11-18-16(23)14(19-13(3)21)8-6-7-9-17-12(2)20/h14H,4-11H2,1-3H3,(H,17,20)(H,18,23)(H,19,21)/t14-/m0/s1
InChIKeyNEEHLQCMSUSSSC-AWEZNQCLSA-N
MW343.42 g/mol
LogP0.26
Rot. Bonds12

About butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate

butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate (PubChem CID 22216359) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate
PubChem CID22216359
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Namebutyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
InChIInChI=1S/C16H29N3O5/c1-4-5-10-24-15(22)11-18-16(23)14(19-13(3)21)8-6-7-9-17-12(2)20/h14H,4-11H2,1-3H3,(H,17,20)(H,18,23)(H,19,21)/t14-/m0/s1
InChIKeyNEEHLQCMSUSSSC-AWEZNQCLSA-N
XLogP0.26
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate?
The IUPAC name of butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate (CID 22216359) is butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate.
What is the SMILES notation for butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate?
The canonical SMILES for butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate is CCCCOC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O.
What is the InChIKey of butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate?
The InChIKey is NEEHLQCMSUSSSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-4-5-10-24-15(22)11-18-16(23)14(19-13(3)21)8-6-7-9-17-12(2)20/h14H,4-11H2,1-3H3,(H,17,20)(H,18,23)(H,19,21)/t14-/m0/s1.
What are the key properties of butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate?
butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate has a molecular weight of 343.42 g/mol, XLogP of 0.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetate is sourced from PubChem (CID 22216359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).