(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid

C16H25N5O6 — CID 69434609

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid (PubChem CID 69434609) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid
• PubChem CID: 69434609
• Molecular Formula: C16H25N5O6
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.18
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid
• SMILES: C[C@H](NC(=O)C=Cc1ccco1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C10H11NO4.C6H14N4O2/c1-7(10(13)14)11-9(12)5-4-8-3-2-6-15-8;7-4(5(11)12)2-1-3-10-6(8)9/h2-7H,1H3,(H,11,12)(H,13,14);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t7-;4-/m00/s1
• InChIKey: XZYATVASJSHVCR-JXJGXUGVSA-N
• XLogP: -0.67
• TPSA: 207.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid (CID 69434609) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid is C[C@H](NC(=O)C=Cc1ccco1)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid?

The InChIKey is XZYATVASJSHVCR-JXJGXUGVSA-N. The full InChI is InChI=1S/C10H11NO4.C6H14N4O2/c1-7(10(13)14)11-9(12)5-4-8-3-2-6-15-8;7-4(5(11)12)2-1-3-10-6(8)9/h2-7H,1H3,(H,11,12)(H,13,14);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t7-;4-/m00/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid has a molecular weight of 383.41 g/mol, XLogP of -0.67, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 69434609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).