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

C16H27N3O5 — CID 139603951

IUPACpropan-2-yl (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)OC(C)C
InChIInChI=1S/C16H27N3O5/c1-8(2)13(20)17-10(5)14(21)18-11(6)15(22)19-12(7)16(23)24-9(3)4/h9-12H,1H2,2-7H3,(H,17,20)(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyPEKYECDWAVSBOV-SRVKXCTJSA-N
MW341.41 g/mol
LogP0.03
Rot. Bonds8

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

propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 139603951) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate
PubChem CID139603951
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Namepropan-2-yl (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)OC(C)C
InChIInChI=1S/C16H27N3O5/c1-8(2)13(20)17-10(5)14(21)18-11(6)15(22)19-12(7)16(23)24-9(3)4/h9-12H,1H2,2-7H3,(H,17,20)(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyPEKYECDWAVSBOV-SRVKXCTJSA-N
XLogP0.03
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate (CID 139603951) is propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for propan-2-yl (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)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is PEKYECDWAVSBOV-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-8(2)13(20)17-10(5)14(21)18-11(6)15(22)19-12(7)16(23)24-9(3)4/h9-12H,1H2,2-7H3,(H,17,20)(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate?
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 341.41 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 139603951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).