2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C23H33N5O8 — CID 139455877

About 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 139455877) has the molecular formula C23H33N5O8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 139455877
• Molecular Formula: C23H33N5O8
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H33N5O8/c1-14(27-22(35)36-23(2,3)4)20(33)25-11-17(29)24-12-18(30)28-16(21(34)26-13-19(31)32)10-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,24,29)(H,25,33)(H,26,34)(H,27,35)(H,28,30)(H,31,32)/t14-,16-/m0/s1
• InChIKey: CKAHFWPXFJYCMF-HOCLYGCPSA-N
• XLogP: -0.94
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 139455877) is 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is CKAHFWPXFJYCMF-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H33N5O8/c1-14(27-22(35)36-23(2,3)4)20(33)25-11-17(29)24-12-18(30)28-16(21(34)26-13-19(31)32)10-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,24,29)(H,25,33)(H,26,34)(H,27,35)(H,28,30)(H,31,32)/t14-,16-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 507.54 g/mol, XLogP of -0.94, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 139455877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).