tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate

C16H28N2O5 — CID 130342884

IUPACtert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CCCCC=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-11(17-13(20)9-7-6-8-10-19)14(21)18-12(2)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1
InChIKeyXHNWGSFWEFQTEU-RYUDHWBXSA-N
MW328.41 g/mol
LogP1.10
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate (PubChem CID 130342884) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
PubChem CID130342884
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CCCCC=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-11(17-13(20)9-7-6-8-10-19)14(21)18-12(2)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1
InChIKeyXHNWGSFWEFQTEU-RYUDHWBXSA-N
XLogP1.10
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
tert-butyl (2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]propanoyl]amino]propanoate
CID 87732284
tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
CID 113349823
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
CID 14487194
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
tert-butyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91979491

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate (CID 130342884) is tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate is C[C@H](NC(=O)CCCCC=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate?
The InChIKey is XHNWGSFWEFQTEU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-11(17-13(20)9-7-6-8-10-19)14(21)18-12(2)15(22)23-16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,20)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate has a molecular weight of 328.41 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 130342884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).