2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid

C36H49N7O18 — CID 12968370

About 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid

2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid (PubChem CID 12968370) has the molecular formula C36H49N7O18 and a molecular weight of 867.82 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid
• PubChem CID: 12968370
• Molecular Formula: C36H49N7O18
• Molecular Weight: 867.82 g/mol
• Exact Mass: 867.31
• IUPAC Name: 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C36H49N7O18/c1-15(2)11-21(29(37)51)41-33(55)22(12-18-5-7-19(8-6-18)61-28(35(57)58)36(59)60)43-31(53)20(9-10-25(45)46)40-34(56)24(14-27(49)50)42-30(52)16(3)38-32(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24,28H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H,57,58)(H,59,60)/t16-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: SLHOPCQRHOGDFP-HHGQUTBBSA-N
• XLogP: -3.56
• TPSA: 413.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.82
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid (CID 12968370) is 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid.

What is the SMILES notation for 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid?

The canonical SMILES for 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid?

The InChIKey is SLHOPCQRHOGDFP-HHGQUTBBSA-N. The full InChI is InChI=1S/C36H49N7O18/c1-15(2)11-21(29(37)51)41-33(55)22(12-18-5-7-19(8-6-18)61-28(35(57)58)36(59)60)43-31(53)20(9-10-25(45)46)40-34(56)24(14-27(49)50)42-30(52)16(3)38-32(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24,28H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H,57,58)(H,59,60)/t16-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid?

2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid has a molecular weight of 867.82 g/mol, XLogP of -3.56, 27 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid is sourced from PubChem (CID 12968370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).