(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C18H30N4O7S — CID 14878395

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 14878395) has the molecular formula C18H30N4O7S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• PubChem CID: 14878395
• Molecular Formula: C18H30N4O7S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O
• InChI: InChI=1S/C18H30N4O7S/c1-4-5-12(21-16(25)11(19)8-9-30-3)17(26)22-13(18(27)28)10-20-14(23)6-7-15(24)29-2/h6-7,11-13H,4-5,8-10,19H2,1-3H3,(H,20,23)(H,21,25)(H,22,26)(H,27,28)/b7-6+/t11-,12-,13-/m0/s1
• InChIKey: TZAOAYXWMFFRND-ZVCXYQESSA-N
• XLogP: -1.23
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 14878395) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The InChIKey is TZAOAYXWMFFRND-ZVCXYQESSA-N. The full InChI is InChI=1S/C18H30N4O7S/c1-4-5-12(21-16(25)11(19)8-9-30-3)17(26)22-13(18(27)28)10-20-14(23)6-7-15(24)29-2/h6-7,11-13H,4-5,8-10,19H2,1-3H3,(H,20,23)(H,21,25)(H,22,26)(H,27,28)/b7-6+/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 446.53 g/mol, XLogP of -1.23, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 14878395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).