acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C14H29N5O5 — CID 90473494

About acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 90473494) has the molecular formula C14H29N5O5 and a molecular weight of 347.42 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 90473494
• Molecular Formula: C14H29N5O5
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.22
• IUPAC Name: acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)O.CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C12H25N5O3.C2H4O2/c1-3-7(2)9(13)10(18)17-8(11(19)20)5-4-6-16-12(14)15;1-2(3)4/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16);1H3,(H,3,4)/t7-,8-,9-;/m0./s1
• InChIKey: IDYPERDXEBUWMF-YWUTZLAHSA-N
• XLogP: -0.93
• TPSA: 194.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 90473494) is acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)O.CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IDYPERDXEBUWMF-YWUTZLAHSA-N. The full InChI is InChI=1S/C12H25N5O3.C2H4O2/c1-3-7(2)9(13)10(18)17-8(11(19)20)5-4-6-16-12(14)15;1-2(3)4/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16);1H3,(H,3,4)/t7-,8-,9-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 347.42 g/mol, XLogP of -0.93, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 90473494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).