4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C16H29N7O8 — CID 18490738

About 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18490738) has the molecular formula C16H29N7O8 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18490738
• Molecular Formula: C16H29N7O8
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.21
• IUPAC Name: 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H29N7O8/c17-6-11(25)21-10(7-24)14(29)22-8(3-4-12(26)27)13(28)23-9(15(30)31)2-1-5-20-16(18)19/h8-10,24H,1-7,17H2,(H,21,25)(H,22,29)(H,23,28)(H,26,27)(H,30,31)(H4,18,19,20)
• InChIKey: NOSKOIWRPCGAEN-UHFFFAOYSA-N
• XLogP: -4.61
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18490738) is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is NOSKOIWRPCGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O8/c17-6-11(25)21-10(7-24)14(29)22-8(3-4-12(26)27)13(28)23-9(15(30)31)2-1-5-20-16(18)19/h8-10,24H,1-7,17H2,(H,21,25)(H,22,29)(H,23,28)(H,26,27)(H,30,31)(H4,18,19,20).

What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 447.45 g/mol, XLogP of -4.61, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18490738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).