(2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid

C18H30N4O6 — CID 134465347

About (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid

(2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 134465347) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid
• PubChem CID: 134465347
• Molecular Formula: C18H30N4O6
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.22
• IUPAC Name: (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid
• SMILES: C=CC(=O)NCCCC[C@H](NN[C@@H](CCCCNC(=O)C=C)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H30N4O6/c1-3-15(23)19-11-7-5-9-13(17(25)26)21-22-14(18(27)28)10-6-8-12-20-16(24)4-2/h3-4,13-14,21-22H,1-2,5-12H2,(H,19,23)(H,20,24)(H,25,26)(H,27,28)/t13-,14-/m0/s1
• InChIKey: UQVFRUCMSXQQQH-KBPBESRZSA-N
• XLogP: -0.07
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	-0.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid?

The IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid (CID 134465347) is (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](NN[C@@H](CCCCNC(=O)C=C)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid?

The InChIKey is UQVFRUCMSXQQQH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-3-15(23)19-11-7-5-9-13(17(25)26)21-22-14(18(27)28)10-6-8-12-20-16(24)4-2/h3-4,13-14,21-22H,1-2,5-12H2,(H,19,23)(H,20,24)(H,25,26)(H,27,28)/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid?

(2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 398.46 g/mol, XLogP of -0.07, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(1S)-1-carboxy-5-(prop-2-enoylamino)pentyl]hydrazinyl]-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 134465347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).