ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate

C15H25N3O5 — CID 139603950

IUPACethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H25N3O5/c1-7-23-15(22)11(6)18-14(21)10(5)17-13(20)9(4)16-12(19)8(2)3/h9-11H,2,7H2,1,3-6H3,(H,16,19)(H,17,20)(H,18,21)/t9-,10-,11-/m0/s1
InChIKeyNEUWHHOLEOTYAW-DCAQKATOSA-N
MW327.38 g/mol
LogP-0.36
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 139603950) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate
PubChem CID139603950
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H25N3O5/c1-7-23-15(22)11(6)18-14(21)10(5)17-13(20)9(4)16-12(19)8(2)3/h9-11H,2,7H2,1,3-6H3,(H,16,19)(H,17,20)(H,18,21)/t9-,10-,11-/m0/s1
InChIKeyNEUWHHOLEOTYAW-DCAQKATOSA-N
XLogP-0.36
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate (CID 139603950) is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate is C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is NEUWHHOLEOTYAW-DCAQKATOSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-7-23-15(22)11(6)18-14(21)10(5)17-13(20)9(4)16-12(19)8(2)3/h9-11H,2,7H2,1,3-6H3,(H,16,19)(H,17,20)(H,18,21)/t9-,10-,11-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 327.38 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 139603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).