(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid

C19H27N3O5 — CID 21345433

IUPAC(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-8-21(9-11-22)16(23)14-6-4-13(5-7-14)12-15(20)17(24)25/h4-7,15H,8-12,20H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyVSQVZIQXNUFWTF-HNNXBMFYSA-N
MW377.44 g/mol
LogP1.33
Rot. Bonds4

About (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid (PubChem CID 21345433) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
PubChem CID21345433
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-8-21(9-11-22)16(23)14-6-4-13(5-7-14)12-15(20)17(24)25/h4-7,15H,8-12,20H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyVSQVZIQXNUFWTF-HNNXBMFYSA-N
XLogP1.33
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]phenyl]propanoic acid
CID 154779860
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68612774
tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid
CID 158541426
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
CID 142768019
tert-butyl 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
CID 58786686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid (CID 21345433) is (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid?
The InChIKey is VSQVZIQXNUFWTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-8-21(9-11-22)16(23)14-6-4-13(5-7-14)12-15(20)17(24)25/h4-7,15H,8-12,20H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid has a molecular weight of 377.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 21345433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).