2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C14H25N5O8 — CID 22658785

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 22658785) has the molecular formula C14H25N5O8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 22658785
• Molecular Formula: C14H25N5O8
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.17
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NCC(=O)O)C(C)O
• InChI: InChI=1S/C14H25N5O8/c1-5(20)10(13(26)17-4-9(23)24)19-14(27)11(6(2)21)18-12(25)7(15)3-8(16)22/h5-7,10-11,20-21H,3-4,15H2,1-2H3,(H2,16,22)(H,17,26)(H,18,25)(H,19,27)(H,23,24)
• InChIKey: CMSFTGSHMZPPPG-UHFFFAOYSA-N
• XLogP: -4.88
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 22658785) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NCC(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The InChIKey is CMSFTGSHMZPPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O8/c1-5(20)10(13(26)17-4-9(23)24)19-14(27)11(6(2)21)18-12(25)7(15)3-8(16)22/h5-7,10-11,20-21H,3-4,15H2,1-2H3,(H2,16,22)(H,17,26)(H,18,25)(H,19,27)(H,23,24).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 391.38 g/mol, XLogP of -4.88, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 22658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).