(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid

C13H21N5O8 — CID 10407104

About (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid

(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid (PubChem CID 10407104) has the molecular formula C13H21N5O8 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
• PubChem CID: 10407104
• Molecular Formula: C13H21N5O8
• Molecular Weight: 375.34 g/mol
• Exact Mass: 375.14
• IUPAC Name: (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
• SMILES: NC(N)=NCCC[C@@H](NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H21N5O8/c14-13(15)16-3-1-2-6(11(23)24)17-8(19)5-9(20)18-7(12(25)26)4-10(21)22/h6-7H,1-5H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H4,14,15,16)/t6-,7+/m1/s1
• InChIKey: LTNGRNQXDWEGIR-RQJHMYQMSA-N
• XLogP: -2.96
• TPSA: 234.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.34
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid (CID 10407104) is (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid is NC(N)=NCCC[C@@H](NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid?

The InChIKey is LTNGRNQXDWEGIR-RQJHMYQMSA-N. The full InChI is InChI=1S/C13H21N5O8/c14-13(15)16-3-1-2-6(11(23)24)17-8(19)5-9(20)18-7(12(25)26)4-10(21)22/h6-7H,1-5H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H4,14,15,16)/t6-,7+/m1/s1.

What are the key properties of (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid?

(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid has a molecular weight of 375.34 g/mol, XLogP of -2.96, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid is sourced from PubChem (CID 10407104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).