(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid

C22H34ClN3O5 — CID 143563465

IUPAC(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid
SMILESCCN(CC[C@H](C(=O)O)N(CC)Cc1ccc(Cl)cc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H34ClN3O5/c1-6-25(19(27)14-24-21(30)31-22(3,4)5)13-12-18(20(28)29)26(7-2)15-16-8-10-17(23)11-9-16/h8-11,18H,6-7,12-15H2,1-5H3,(H,24,30)(H,28,29)/t18-/m1/s1
InChIKeySFEHVQKKGXNESY-GOSISDBHSA-N
MW455.98 g/mol
LogP3.38
Rot. Bonds11

About (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid

(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid (PubChem CID 143563465) has the molecular formula C22H34ClN3O5 and a molecular weight of 455.98 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid
PubChem CID143563465
Molecular FormulaC22H34ClN3O5
Molecular Weight455.98 g/mol
Exact Mass455.22
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid
SMILESCCN(CC[C@H](C(=O)O)N(CC)Cc1ccc(Cl)cc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H34ClN3O5/c1-6-25(19(27)14-24-21(30)31-22(3,4)5)13-12-18(20(28)29)26(7-2)15-16-8-10-17(23)11-9-16/h8-11,18H,6-7,12-15H2,1-5H3,(H,24,30)(H,28,29)/t18-/m1/s1
InChIKeySFEHVQKKGXNESY-GOSISDBHSA-N
XLogP3.38
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]carbamate
CID 141407749
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834
tert-butyl N-[4-amino-3-[ethyl(pyridin-4-ylmethyl)amino]butyl]carbamate
CID 102729788
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
tert-butyl N-[2-[[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 5022023
methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 102368678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid (CID 143563465) is (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid is CCN(CC[C@H](C(=O)O)N(CC)Cc1ccc(Cl)cc1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid?
The InChIKey is SFEHVQKKGXNESY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34ClN3O5/c1-6-25(19(27)14-24-21(30)31-22(3,4)5)13-12-18(20(28)29)26(7-2)15-16-8-10-17(23)11-9-16/h8-11,18H,6-7,12-15H2,1-5H3,(H,24,30)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid?
(2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid has a molecular weight of 455.98 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-ethylamino]-4-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 143563465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).