2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid

C20H29N3O6 — CID 171652265

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CN1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-18(26)21-16(17(24)25)13-22-9-11-23(12-10-22)19(27)28-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyFQNTWTQVXZZXQN-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.92
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid (PubChem CID 171652265) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
PubChem CID171652265
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CN1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-18(26)21-16(17(24)25)13-22-9-11-23(12-10-22)19(27)28-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyFQNTWTQVXZZXQN-UHFFFAOYSA-N
XLogP1.92
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid (CID 171652265) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid is CC(C)(C)OC(=O)NC(CN1CCN(C(=O)OCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid?
The InChIKey is FQNTWTQVXZZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(2,3)29-18(26)21-16(17(24)25)13-22-9-11-23(12-10-22)19(27)28-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid has a molecular weight of 407.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 171652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).