2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

C18H23BrN2O6 — CID 127035480

IUPAC2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C18H23BrN2O6/c1-18(2,3)27-17(25)21-10-13(26-12-6-4-11(19)5-7-12)8-14(21)16(24)20-9-15(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,20,24)(H,22,23)/t13-,14-/m0/s1
InChIKeyMXYWGBLBWFDGKB-KBPBESRZSA-N
MW443.29 g/mol
LogP2.41
Rot. Bonds5

About 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 127035480) has the molecular formula C18H23BrN2O6 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID127035480
Molecular FormulaC18H23BrN2O6
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Name2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C18H23BrN2O6/c1-18(2,3)27-17(25)21-10-13(26-12-6-4-11(19)5-7-12)8-14(21)16(24)20-9-15(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,20,24)(H,22,23)/t13-,14-/m0/s1
InChIKeyMXYWGBLBWFDGKB-KBPBESRZSA-N
XLogP2.41
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
CID 58982554
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 132563040
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 127035480) is 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is MXYWGBLBWFDGKB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23BrN2O6/c1-18(2,3)27-17(25)21-10-13(26-12-6-4-11(19)5-7-12)8-14(21)16(24)20-9-15(22)23/h4-7,13-14H,8-10H2,1-3H3,(H,20,24)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 443.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-4-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 127035480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).