4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C19H33N7O10 — CID 18248536

About 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18248536) has the molecular formula C19H33N7O10 and a molecular weight of 519.51 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18248536
• Molecular Formula: C19H33N7O10
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.23
• IUPAC Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O10/c1-8(27)14(18(35)36)26-17(34)10(3-2-6-23-19(21)22)25-16(33)11(4-5-12(28)29)24-15(32)9(20)7-13(30)31/h8-11,14,27H,2-7,20H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)(H4,21,22,23)
• InChIKey: YXZGYEBILORLCU-UHFFFAOYSA-N
• XLogP: -4.37
• TPSA: 309.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18248536) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YXZGYEBILORLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O10/c1-8(27)14(18(35)36)26-17(34)10(3-2-6-23-19(21)22)25-16(33)11(4-5-12(28)29)24-15(32)9(20)7-13(30)31/h8-11,14,27H,2-7,20H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)(H4,21,22,23).

What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 519.51 g/mol, XLogP of -4.37, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).