(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C17H31N3O4 — CID 89273108

IUPAC(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-10(2)12(8-11(3)16(23)24)20(7)13(21)9-19-15(22)14(18)17(4,5)6/h8,10,12,14H,9,18H2,1-7H3,(H,19,22)(H,23,24)/b11-8+/t12-,14-/m1/s1
InChIKeyGQDKEIFFVBGNOH-MNFCOICASA-N
MW341.45 g/mol
LogP0.99
Rot. Bonds7

About (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 89273108) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID89273108
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-10(2)12(8-11(3)16(23)24)20(7)13(21)9-19-15(22)14(18)17(4,5)6/h8,10,12,14H,9,18H2,1-7H3,(H,19,22)(H,23,24)/b11-8+/t12-,14-/m1/s1
InChIKeyGQDKEIFFVBGNOH-MNFCOICASA-N
XLogP0.99
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.99
H-Bond Donors ≤ 53
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 (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 89273108) is (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](N)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is GQDKEIFFVBGNOH-MNFCOICASA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(2)12(8-11(3)16(23)24)20(7)13(21)9-19-15(22)14(18)17(4,5)6/h8,10,12,14H,9,18H2,1-7H3,(H,19,22)(H,23,24)/b11-8+/t12-,14-/m1/s1.
What are the key properties of (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 89273108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).