[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate

C20H29N3O5 — CID 142677574

IUPAC[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-14(24)22-9-11-23(12-10-22)19(26)27-16-7-5-15(6-8-16)13-17(21)18(25)28-20(2,3)4/h5-8,17H,9-13,21H2,1-4H3/t17-/m0/s1
InChIKeyJDBQPWBXGHLITO-KRWDZBQOSA-N
MW391.47 g/mol
LogP1.56
Rot. Bonds4

About [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate

[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate (PubChem CID 142677574) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
PubChem CID142677574
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-14(24)22-9-11-23(12-10-22)19(26)27-16-7-5-15(6-8-16)13-17(21)18(25)28-20(2,3)4/h5-8,17H,9-13,21H2,1-4H3/t17-/m0/s1
InChIKeyJDBQPWBXGHLITO-KRWDZBQOSA-N
XLogP1.56
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
CID 139930508
[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 90830011
[4-[(2S)-2-amino-3-cyclopentyloxy-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 142677588
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate (CID 142677574) is [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](N)C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate?
The InChIKey is JDBQPWBXGHLITO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-14(24)22-9-11-23(12-10-22)19(26)27-16-7-5-15(6-8-16)13-17(21)18(25)28-20(2,3)4/h5-8,17H,9-13,21H2,1-4H3/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate?
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 142677574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).