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

C27H50N4O5 — CID 90994649

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

(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90994649) has the molecular formula C27H50N4O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 90994649
• Molecular Formula: C27H50N4O5
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.38
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCC(N)(CC)C(=O)NC(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
• InChI: InChI=1S/C27H50N4O5/c1-12-26(28,13-2)23(35)30-27(14-3,15-4)24(36)29-20(25(8,9)10)21(32)31(11)19(17(5)6)16-18(7)22(33)34/h16-17,19-20H,12-15,28H2,1-11H3,(H,29,36)(H,30,35)(H,33,34)/t19-,20-/m1/s1
• InChIKey: NECLTZJGOPCXTO-WOJBJXKFSA-N
• XLogP: 3.22
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (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) is (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(N)(CC)C(=O)NC(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 (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is NECLTZJGOPCXTO-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H50N4O5/c1-12-26(28,13-2)23(35)30-27(14-3,15-4)24(36)29-20(25(8,9)10)21(32)31(11)19(17(5)6)16-18(7)22(33)34/h16-17,19-20H,12-15,28H2,1-11H3,(H,29,36)(H,30,35)(H,33,34)/t19-,20-/m1/s1.

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

(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 510.72 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90994649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).