1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid

C21H29N5O7 — CID 168849185

About 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid

1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid (PubChem CID 168849185) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid
• PubChem CID: 168849185
• Molecular Formula: C21H29N5O7
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid
• SMILES: NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOC1(C(=O)O)CCC1
• InChI: InChI=1S/C21H29N5O7/c22-10-16(27)23-12-18(29)26-15(9-14-5-2-1-3-6-14)19(30)24-11-17(28)25-13-33-21(20(31)32)7-4-8-21/h1-3,5-6,15H,4,7-13,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t15-/m0/s1
• InChIKey: KRZDGPHAAYASKE-HNNXBMFYSA-N
• XLogP: -2.00
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid (CID 168849185) is 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid is NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOC1(C(=O)O)CCC1.

What is the InChIKey of 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid?

The InChIKey is KRZDGPHAAYASKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O7/c22-10-16(27)23-12-18(29)26-15(9-14-5-2-1-3-6-14)19(30)24-11-17(28)25-13-33-21(20(31)32)7-4-8-21/h1-3,5-6,15H,4,7-13,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t15-/m0/s1.

What are the key properties of 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid?

1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of -2.00, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 168849185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).