(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid

C21H31N3O6 — CID 14725114

IUPAC(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCOC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H31N3O6/c1-21(2,3)30-20(28)24-11-9-23(10-12-24)13-14-29-19(27)22-17(18(25)26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27)(H,25,26)/t17-/m0/s1
InChIKeyIAJYKDIDMFJBBN-KRWDZBQOSA-N
MW421.49 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 14725114) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID14725114
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCOC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H31N3O6/c1-21(2,3)30-20(28)24-11-9-23(10-12-24)13-14-29-19(27)22-17(18(25)26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27)(H,25,26)/t17-/m0/s1
InChIKeyIAJYKDIDMFJBBN-KRWDZBQOSA-N
XLogP1.96
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
CID 169025179
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid (CID 14725114) is (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1CCN(CCOC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is IAJYKDIDMFJBBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-21(2,3)30-20(28)24-11-9-23(10-12-24)13-14-29-19(27)22-17(18(25)26)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 421.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 14725114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).