(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C15H18BrN3O5 — CID 155072039

IUPAC(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC[C@@](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O5/c1-15(13(17)22,8-2-4-9(16)5-3-8)18-12(21)11-6-10(20)7-19(11)14(23)24/h2-5,10-11,20H,6-7H2,1H3,(H2,17,22)(H,18,21)(H,23,24)/t10-,11+,15+/m1/s1
InChIKeyZAAUVOUPNYAHDL-ZETOZRRWSA-N
MW400.23 g/mol
LogP0.38
Rot. Bonds4

About (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 155072039) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID155072039
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC[C@@](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O5/c1-15(13(17)22,8-2-4-9(16)5-3-8)18-12(21)11-6-10(20)7-19(11)14(23)24/h2-5,10-11,20H,6-7H2,1H3,(H2,17,22)(H,18,21)(H,23,24)/t10-,11+,15+/m1/s1
InChIKeyZAAUVOUPNYAHDL-ZETOZRRWSA-N
XLogP0.38
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride
CID 156836816
phenyl 2-[(4-bromophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3112485
2-(4-bromophenyl)-2-(propylamino)propanamide
CID 60795515
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43357045
(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 126679722
4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 21156500
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2R,4R)-1-[2-(4-bromophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000208
1-(4-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60954722

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 155072039) is (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is C[C@@](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is ZAAUVOUPNYAHDL-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-15(13(17)22,8-2-4-9(16)5-3-8)18-12(21)11-6-10(20)7-19(11)14(23)24/h2-5,10-11,20H,6-7H2,1H3,(H2,17,22)(H,18,21)(H,23,24)/t10-,11+,15+/m1/s1.
What are the key properties of (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 400.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155072039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).