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

C23H42N2O4 — CID 161238662

IUPAC(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C23H42N2O4/c1-11-23(12-2,13-3)21(29)24-18(22(7,8)9)19(26)25(10)17(15(4)5)14-16(6)20(27)28/h14-15,17-18H,11-13H2,1-10H3,(H,24,29)(H,27,28)/b16-14+/t17-,18-/m1/s1
InChIKeyUZSAAVUJVXGHPM-JPHOHROUSA-N
MW410.60 g/mol
LogP4.25
Rot. Bonds10

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

(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 161238662) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID161238662
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Name(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C23H42N2O4/c1-11-23(12-2,13-3)21(29)24-18(22(7,8)9)19(26)25(10)17(15(4)5)14-16(6)20(27)28/h14-15,17-18H,11-13H2,1-10H3,(H,24,29)(H,27,28)/b16-14+/t17-,18-/m1/s1
InChIKeyUZSAAVUJVXGHPM-JPHOHROUSA-N
XLogP4.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90994649
(E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650425
4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90424007
(4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90756510
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90823572
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11305984
(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650570

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 161238662) is (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is UZSAAVUJVXGHPM-JPHOHROUSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-11-23(12-2,13-3)21(29)24-18(22(7,8)9)19(26)25(10)17(15(4)5)14-16(6)20(27)28/h14-15,17-18H,11-13H2,1-10H3,(H,24,29)(H,27,28)/b16-14+/t17-,18-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 410.60 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 161238662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).