2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid

C21H36N4O8 — CID 21308005

IUPAC2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O8/c1-20(2,3)32-18(30)22-9-7-8-14-17(29)24(13-16(27)28)10-11-25(14)15(26)12-23-19(31)33-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,30)(H,23,31)(H,27,28)/t14-/m0/s1
InChIKeyJNOVHRFVMBCPEM-AWEZNQCLSA-N
MW472.54 g/mol
LogP0.94
Rot. Bonds8

About 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 21308005) has the molecular formula C21H36N4O8 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID21308005
Molecular FormulaC21H36N4O8
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O8/c1-20(2,3)32-18(30)22-9-7-8-14-17(29)24(13-16(27)28)10-11-25(14)15(26)12-23-19(31)33-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,30)(H,23,31)(H,27,28)/t14-/m0/s1
InChIKeyJNOVHRFVMBCPEM-AWEZNQCLSA-N
XLogP0.94
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid (CID 21308005) is 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid is CC(C)(C)OC(=O)NCCC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is JNOVHRFVMBCPEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H36N4O8/c1-20(2,3)32-18(30)22-9-7-8-14-17(29)24(13-16(27)28)10-11-25(14)15(26)12-23-19(31)33-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,30)(H,23,31)(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 21308005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).