(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid

C22H32ClN3O5 — CID 59441244

IUPAC(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H32ClN3O5/c1-14(2)18(24-21(30)31-22(3,4)5)19(27)26-11-10-25(13-17(26)20(28)29)12-15-6-8-16(23)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,24,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyCPCYSUBLKMXWMA-ROUUACIJSA-N
MW453.97 g/mol
LogP2.99
Rot. Bonds6

About (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid

(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid (PubChem CID 59441244) has the molecular formula C22H32ClN3O5 and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
PubChem CID59441244
Molecular FormulaC22H32ClN3O5
Molecular Weight453.97 g/mol
Exact Mass453.20
IUPAC Name(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H32ClN3O5/c1-14(2)18(24-21(30)31-22(3,4)5)19(27)26-11-10-25(13-17(26)20(28)29)12-15-6-8-16(23)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,24,30)(H,28,29)/t17-,18-/m0/s1
InChIKeyCPCYSUBLKMXWMA-ROUUACIJSA-N
XLogP2.99
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
(2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid;methyl (2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 157457193
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18426232
methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
CID 23435303
CID 23435303
tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665875

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid (CID 59441244) is (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid?
The InChIKey is CPCYSUBLKMXWMA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32ClN3O5/c1-14(2)18(24-21(30)31-22(3,4)5)19(27)26-11-10-25(13-17(26)20(28)29)12-15-6-8-16(23)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,24,30)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid?
(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 59441244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).