(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide

C17H32N4O3 — CID 165407550

IUPAC(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide
SMILESCCN(CCC(=O)N(C)[C@H](C(N)=O)C(C)C)C(=O)/C=C\CN(C)C
InChIInChI=1S/C17H32N4O3/c1-7-21(15(23)9-8-11-19(4)5)12-10-14(22)20(6)16(13(2)3)17(18)24/h8-9,13,16H,7,10-12H2,1-6H3,(H2,18,24)/b9-8-/t16-/m0/s1
InChIKeyPEWITTPDKVJYHP-QWGSZXSUSA-N
MW340.47 g/mol
LogP0.31
Rot. Bonds10

About (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide

(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide (PubChem CID 165407550) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide
PubChem CID165407550
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide
SMILESCCN(CCC(=O)N(C)[C@H](C(N)=O)C(C)C)C(=O)/C=C\CN(C)C
InChIInChI=1S/C17H32N4O3/c1-7-21(15(23)9-8-11-19(4)5)12-10-14(22)20(6)16(13(2)3)17(18)24/h8-9,13,16H,7,10-12H2,1-6H3,(H2,18,24)/b9-8-/t16-/m0/s1
InChIKeyPEWITTPDKVJYHP-QWGSZXSUSA-N
XLogP0.31
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide (CID 165407550) is (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide is CCN(CCC(=O)N(C)[C@H](C(N)=O)C(C)C)C(=O)/C=C\CN(C)C.
What is the InChIKey of (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide?
The InChIKey is PEWITTPDKVJYHP-QWGSZXSUSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-7-21(15(23)9-8-11-19(4)5)12-10-14(22)20(6)16(13(2)3)17(18)24/h8-9,13,16H,7,10-12H2,1-6H3,(H2,18,24)/b9-8-/t16-/m0/s1.
What are the key properties of (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide?
(2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide has a molecular weight of 340.47 g/mol, XLogP of 0.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(Z)-4-(dimethylamino)but-2-enoyl]-ethylamino]propanoyl-methylamino]-3-methylbutanamide is sourced from PubChem (CID 165407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).