(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid

C14H24N4O7 — CID 145069198

About (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 145069198) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
• PubChem CID: 145069198
• Molecular Formula: C14H24N4O7
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.16
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
• SMILES: CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H24N4O7/c1-6(2)11(18-9(19)5-15)13(23)16-7(3)12(22)17-8(14(24)25)4-10(20)21/h6-8,11H,4-5,15H2,1-3H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,11-/m0/s1
• InChIKey: WWCAKGZNFKKXBE-LAEOZQHASA-N
• XLogP: -2.37
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid (CID 145069198) is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?

The InChIKey is WWCAKGZNFKKXBE-LAEOZQHASA-N. The full InChI is InChI=1S/C14H24N4O7/c1-6(2)11(18-9(19)5-15)13(23)16-7(3)12(22)17-8(14(24)25)4-10(20)21/h6-8,11H,4-5,15H2,1-3H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 360.37 g/mol, XLogP of -2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 145069198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).