(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58649961) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	58649961
Molecular Formula	C24H45N3O4
Molecular Weight	439.64 g/mol
Exact Mass	439.34
IUPAC Name	(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CCC(CC)(NC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChI	InChI=1S/C24H45N3O4/c1-12-24(13-2,26-16(5)6)22(31)25-19(23(8,9)10)20(28)27(11)18(15(3)4)14-17(7)21(29)30/h14-16,18-19,26H,12-13H2,1-11H3,(H,25,31)(H,29,30)/b17-14+/t18-,19-/m1/s1
InChIKey	JRPWHKBDXWYUQP-BOVXVXHCSA-N
XLogP	3.59
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (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) is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)(NC(C)C)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-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is JRPWHKBDXWYUQP-BOVXVXHCSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-12-24(13-2,26-16(5)6)22(31)25-19(23(8,9)10)20(28)27(11)18(15(3)4)14-17(7)21(29)30/h14-16,18-19,26H,12-13H2,1-11H3,(H,25,31)(H,29,30)/b17-14+/t18-,19-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 439.64 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58649961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).